(e)-n-[(4r,4as,7ar,12br)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide (CED0299711)

Record Information
Version1.0
Creation Date2026-08-31 13:58:26 UTC
Update Date2026-08-31 13:58:26 UTC
Accession NumberCHEM345280
Identification
Common Name(e)-n-[(4r,4as,7ar,12br)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide
ClassSmall Molecule
Description
(e)-n-[(4r,4as,7ar,12br)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide is a compound with the formula C29H29ClN2O4. With an average molecular weight of 505.00 g/mol, (e)-n-[(4r,4as,7ar,12br)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC29H29ClN2O4
Average Molecular MassNot Available
Monoisotopic Mass504.182 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)NC(=O)C=CC7=CC=C(C=C7)Cl
InChI IdentifierInChI=1S/C29H29ClN2O4/c30-20-7-3-17(4-8-20)5-10-24(35)31-29-12-11-22(34)27-28(29)13-14-32(16-18-1-2-18)23(29)15-19-6-9-21(33)26(36-27)25(19)28/h3-10,18,23,27,33H,1-2,11-16H2,(H,31,35)/b10-5+/t23-,27+,28+,29-/m1/s1
InChI KeyRAURUSFBVQLAPW-DNIKMYEQSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2265.0Log mg/kg[1300:4000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)12.923
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)15.2584
Click to view 3D structureMu-type opioid receptorP79350Bos taurusPredicted (SEA)0.0778492
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)40.3259
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)42.4278
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)37.2119
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)48.033
Click to view 3D structureKappa-type opioid receptorP33534Mus musculusPredicted (SEA)9.10836
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)40.9487
Click to view 3D structureMu-type opioid receptorP42866Mus musculusPredicted (SEA)17.1268
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)51.614
Click to view 3D structureKappa-type opioid receptorP34975Rattus norvegicusPredicted (SEA)22.9655
Nociceptin receptor structureClick to view 3D structureNociceptin receptorP41146HumansPredicted (SEA)34.2537
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)152.584
Orexin/Hypocretin receptor type 1 structureClick to view 3D structureOrexin/Hypocretin receptor type 1O43613HumansPredicted (SEA)6.69503
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)209.414
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)397.576
C-C chemokine receptor type 5 structureClick to view 3D structureC-C chemokine receptor type 5P51681HumansPredicted (SEA)28.8042
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)282.048
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)1859.04
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)976.229
Click to view 3D structureTransient receptor potential cation channel subfamily M member 1Q2TV84Mus musculusPredicted (SEA)115.995
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)2049.61
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)1366.72
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)1490.5
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available