2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile

C33H35N3O2 — CID 174421226

IUPAC2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESCC(=O)c1ccc(-c2ccc(C(=O)C3(CCN4CCc5cc(C#N)ccc5C4)CCCCC3N)cc2)cc1
InChIInChI=1S/C33H35N3O2/c1-23(37)25-7-9-26(10-8-25)27-11-13-28(14-12-27)32(38)33(16-3-2-4-31(33)35)17-19-36-18-15-29-20-24(21-34)5-6-30(29)22-36/h5-14,20,31H,2-4,15-19,22,35H2,1H3
InChIKeyYPSWGUYEZOVFEC-UHFFFAOYSA-N
MW505.66 g/mol
LogP5.95
Rot. Bonds7

About 2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile

2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile (PubChem CID 174421226) has the molecular formula C33H35N3O2 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
PubChem CID174421226
Molecular FormulaC33H35N3O2
Molecular Weight505.66 g/mol
Exact Mass505.27
IUPAC Name2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESCC(=O)c1ccc(-c2ccc(C(=O)C3(CCN4CCc5cc(C#N)ccc5C4)CCCCC3N)cc2)cc1
InChIInChI=1S/C33H35N3O2/c1-23(37)25-7-9-26(10-8-25)27-11-13-28(14-12-27)32(38)33(16-3-2-4-31(33)35)17-19-36-18-15-29-20-24(21-34)5-6-30(29)22-36/h5-14,20,31H,2-4,15-19,22,35H2,1H3
InChIKeyYPSWGUYEZOVFEC-UHFFFAOYSA-N
XLogP5.95
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile with MolForge

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Related Compounds

2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 22570212
N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide
CID 22570213
N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide
CID 18797048
N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]isoquinoline-1-carboxamide
CID 174407133
4-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-2-methylsulfonyl-1H-indole-3-carboxamide
CID 174423366
N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-N-methylquinoline-4-carboxamide
CID 46782308
N-[1-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 69095726
1-(4-cyano-2-fluorophenyl)-N-[2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-3-carboxamide
CID 154664526
N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-4-carboxamide
CID 174407134
4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 38552982
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-5-fluoro-1H-indole-2-carboxamide
CID 174407394

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The IUPAC name of 2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile (CID 174421226) is 2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The canonical SMILES for 2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile is CC(=O)c1ccc(-c2ccc(C(=O)C3(CCN4CCc5cc(C#N)ccc5C4)CCCCC3N)cc2)cc1.
What is the InChIKey of 2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The InChIKey is YPSWGUYEZOVFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O2/c1-23(37)25-7-9-26(10-8-25)27-11-13-28(14-12-27)32(38)33(16-3-2-4-31(33)35)17-19-36-18-15-29-20-24(21-34)5-6-30(29)22-36/h5-14,20,31H,2-4,15-19,22,35H2,1H3.
What are the key properties of 2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile has a molecular weight of 505.66 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 174421226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).