[1,1'-Biphenyl]-2-carbonitrile, 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]- (CED0090439)

Record Information

Version

1.0

Creation Date

2016-06-03 12:18:57 UTC

Update Date

2026-08-22 05:07:30 UTC

Accession Number

CHEM044503

Identification

Common Name

[1,1'-Biphenyl]-2-carbonitrile, 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-

Class

Small Molecule

Description

[1,1'-Biphenyl]-2-carbonitrile, 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]- is an organic compound with the formula C25H27N3O and an average molecular weight of 385.51 g/mol. [1,1'-Biphenyl]-2-carbonitrile, 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]- belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified as a benzenoid. This substance has been found in or released from one recorded source, specifically drinking water and water supply. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₅H₂₇N₃O

Average Molecular Mass

385.511 g/mol

Monoisotopic Mass

385.215 g/mol

CAS Registry Number

138401-24-8

IUPAC Name

4'-({2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl}methyl)-[1,1'-biphenyl]-2-carbonitrile

Traditional Name

4'-({2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl}methyl)-[1,1'-biphenyl]-2-carbonitrile

SMILES

CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C#N

InChI Identifier

InChI=1S/C25H27N3O/c1-2-3-10-23-27-25(15-6-7-16-25)24(29)28(23)18-19-11-13-20(14-12-19)22-9-5-4-8-21(22)17-26/h4-5,8-9,11-14H,2-3,6-7,10,15-16,18H2,1H3

InChI Key

KWEQEHOPDHARIA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenylcarbonitriles

Alternative Parents

Substituents

Biphenylcarbonitrile
Alpha-amino acid or derivatives
Benzonitrile
Imidazolinone
2-imidazoline
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Carbonitrile
Nitrile
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.0053 g/L	ALOGPS
logP	4.95	ALOGPS
logP	5.52	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	3.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	115.08 m³·mol⁻¹	ChemAxon
Polarizability	45.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0109000000-41f5160cf85b1a445b96	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-067u-2529000000-46d686285187a159983d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-6900000000-056fafa8af087e676b18	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0009000000-93af10ad6eb7589fb858	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0219000000-f352012403b9d8ae7d8e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-7901000000-5a9baf4711723a30cad5	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
631.0	Log mg/kg	[350:1100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
744	Water, Wastewater, & Sewage Treatment	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathways

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	Type-1 angiotensin II receptor B	P29089	Rattus norvegicus	Predicted (SEA)	0.856341
Click to view 3D structure	Type-1 angiotensin II receptor	P30556	Humans	Predicted (SEA)	6.53933
Click to view 3D structure	Leukotriene B4 receptor 2	Q9NPC1	Humans	Predicted (SEA)	0.544945
Click to view 3D structure	Endothelin-1 receptor	P25101	Humans	Predicted (SEA)	13.935
Click to view 3D structure	Type-1 angiotensin II receptor A	P25095	Rattus norvegicus	Predicted (SEA)	9.88685
Click to view 3D structure	Type-2 angiotensin II receptor	P50052	Humans	Predicted (SEA)	45.1525
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	11.5217
Click to view 3D structure	Type-1 angiotensin II receptor	P34976	Oryctolagus cuniculus	Predicted (SEA)	21.2528
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	186.838
Click to view 3D structure	Type-1 angiotensin II receptor	P25104	Bos taurus	Predicted (SEA)	19.9294
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	83.5322
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	161.459
Click to view 3D structure	Complement component 3a receptor 1, isoform CRA_a	A8K2H7	Homo sapiens	Predicted (SEA)	16.0369
Click to view 3D structure	Type-2 angiotensin II receptor	P35351	Rattus norvegicus	Predicted (SEA)	27.0915
Click to view 3D structure	Angiotensinogen	P01019	Humans	Predicted (SEA)	9.34191
Click to view 3D structure	Angiotensinogen	P01015	Rattus norvegicus	Predicted (SEA)	17.5939
Click to view 3D structure	Type-1 angiotensin II receptor	Q9WV26	Cavia porcellus	Predicted (SEA)	13.7015
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	2965.9
Click to view 3D structure	Prostaglandin E2 receptor EP1 subtype	P34995	Humans	Predicted (SEA)	207.001
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	3764.79
Click to view 3D structure	Growth hormone secretagogue receptor type 1	Q95254	Sus scrofa	Predicted (SEA)	23.1212
Click to view 3D structure	Leukotriene B4 receptor 2	Q9JJL9	Mus musculus	Predicted (SEA)	35.4214
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	1276.42
Click to view 3D structure	3',5'-cyclic-AMP phosphodiesterase 4A	O89085	Cavia porcellus	Predicted (SEA)	12.4559
Click to view 3D structure	cGMP-specific 3',5'-cyclic phosphodiesterase	O76074	Humans	Predicted (SEA)	577.096