(3as)-2-[(3s)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3h-benzo[de]isoquinolin-1-one (CED0144201)

Record Information

Version

1.0

Creation Date

2026-08-20 03:50:25 UTC

Update Date

2026-08-20 03:50:25 UTC

SynCED ID

CED0144201

Secondary Accession Numbers

CHEM199311

Identification

Common Name

(3as)-2-[(3s)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3h-benzo[de]isoquinolin-1-one

Class

Small Molecule

Description

(3as)-2-[(3s)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3h-benzo[de]isoquinolin-1-one belongs to the isoquinolones and derivatives, a subclass of isoquinolines and derivatives within the organic compounds. This organoheterocyclic compound has the chemical formula C19H24N2O and an average molecular weight of 296.40 g/mol. It has been recorded as being found in or released from Electrical & Electronic Equipment (Line Transmission Systems).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄N₂O

Average Molecular Mass

296.400 g/mol

Monoisotopic Mass

296.189 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1

InChI Key

CPZBLNMUGSZIPR-NVXWUHKLSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0cdi-2930000000-66ff0fce9f3db804e3d3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-0190000000-ae8443b987d38522ce30	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0390000000-2c48447ece34213423c6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0910000000-2ac49f1a15af678ef7eb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-3261aabc104afcb3b7d1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0090000000-7b33c40e82914fbcc51c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0390000000-9ebe3c1023bae0ac960c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bt9-0920000000-4a79c9d78fc430fd5aaf	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
268.0 Log mg/kg [150:480]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	Not Available
CEDs000525	Line Transmission Systems?Line Transmission Systems, commonly used for the distribution of electrical energy, can be a source of synthetic chemical contamination through the insulation materials and coatings utilized in their construction.	Electrical & Electronic Equipment	Not Available
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	Not Available
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	Not Available
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	Not Available
CEDs000650	Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.	Textiles, leather & furnishings	Not Available
CEDs000651	Purses Money Bags Wallets?Purses, money bags, and wallets are often manufactured using synthetic materials, including plastics, polyurethanes, and various treated fabrics.	Textiles, leather & furnishings	Not Available
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	Not Available
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	5-hydroxytryptamine receptor 3B	O95264	Humans	Predicted (SEA)	Prediction Confidence Score 0.574 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 2 E-value 0.0778492
Click to view 3D structure	5-hydroxytryptamine receptor 3A	P46098	Humans	Predicted (SEA)	Prediction Confidence Score 0.486 Applicability Domain 1.0 Statistical Significance 5.20e-04 Supporting Reference Compounds 228 E-value 4.04816
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.402 Applicability Domain 1.0 Statistical Significance 0.028 Supporting Reference Compounds 1498 E-value 218.289
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.299 Low confidence Statistical Significance 0.0059 Supporting Reference Compounds 98 E-value 45.931
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.458 Statistical Significance 0.1323 Supporting Reference Compounds 793 E-value 1030.26
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.299 Low confidence Statistical Significance 0.0132 Supporting Reference Compounds 109 E-value 102.605
Click to view 3D structure	Muscarinic acetylcholine receptor M1	Q8WMX0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.29 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 18 E-value 11.1324
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.458 Statistical Significance 0.2299 Supporting Reference Compounds 1130 E-value 1789.44
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.299 Low confidence Statistical Significance 0.0659 Supporting Reference Compounds 385 E-value 513.26
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.299 Low confidence Statistical Significance 0.0619 Supporting Reference Compounds 373 E-value 481.731
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.29 Low confidence Statistical Significance 0.1907 Supporting Reference Compounds 1103 E-value 1484.27
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.29 Low confidence Statistical Significance 0.1178 Supporting Reference Compounds 541 E-value 917.22
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.299 Low confidence Statistical Significance 0.0693 Supporting Reference Compounds 310 E-value 539.262
Click to view 3D structure	5-hydroxytryptamine receptor 7	P32305	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.29 Low confidence Statistical Significance 0.0368 Supporting Reference Compounds 115 E-value 286.485
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.286 Low confidence Statistical Significance 0.1938 Supporting Reference Compounds 953 E-value 1508.41
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P36544	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.288 Low confidence Statistical Significance 0.0239 Supporting Reference Compounds 77 E-value 185.982
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.458 Statistical Significance 0.4585 Supporting Reference Compounds 1538 E-value 3569.62
Click to view 3D structure	D(1A) dopamine receptor	P18901	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.286 Low confidence Statistical Significance 0.0606 Supporting Reference Compounds 206 E-value 471.922
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.458 Statistical Significance 0.427 Supporting Reference Compounds 1245 E-value 3323.93
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P08483	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.299 Low confidence Statistical Significance 0.0085 Supporting Reference Compounds 55 E-value 65.8604
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	Q05941	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.288 Low confidence Statistical Significance 0.01 Supporting Reference Compounds 55 E-value 77.8492
Click to view 3D structure	Protein cereblon	Q96SW2	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.305 Statistical Significance 0.0021 Supporting Reference Compounds 23 E-value 16.0369
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.458 Statistical Significance 0.3312 Supporting Reference Compounds 825 E-value 2578.21
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.268 Low confidence Statistical Significance 0.1732 Supporting Reference Compounds 565 E-value 1348.5
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.268 Low confidence Statistical Significance 0.28 Supporting Reference Compounds 955 E-value 2179.54