N-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

C32H42N4O4 — CID 23909863

IUPACN-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCOc1cccc(C(=O)N2c3ccc(C(=O)NCC4CCCC(CN)C4)cc3NC(=O)CC2C2CCCCC2)c1
InChIInChI=1S/C32H42N4O4/c1-40-26-12-6-11-25(16-26)32(39)36-28-14-13-24(31(38)34-20-22-8-5-7-21(15-22)19-33)17-27(28)35-30(37)18-29(36)23-9-3-2-4-10-23/h6,11-14,16-17,21-23,29H,2-5,7-10,15,18-20,33H2,1H3,(H,34,38)(H,35,37)
InChIKeyKUAKLTYLHNEOSH-UHFFFAOYSA-N
MW546.71 g/mol
LogP5.13
Rot. Bonds7

About N-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

N-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 23909863) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
PubChem CID23909863
Molecular FormulaC32H42N4O4
Molecular Weight546.71 g/mol
Exact Mass546.32
IUPAC NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCOc1cccc(C(=O)N2c3ccc(C(=O)NCC4CCCC(CN)C4)cc3NC(=O)CC2C2CCCCC2)c1
InChIInChI=1S/C32H42N4O4/c1-40-26-12-6-11-25(16-26)32(39)36-28-14-13-24(31(38)34-20-22-8-5-7-21(15-22)19-33)17-27(28)35-30(37)18-29(36)23-9-3-2-4-10-23/h6,11-14,16-17,21-23,29H,2-5,7-10,15,18-20,33H2,1H3,(H,34,38)(H,35,37)
InChIKeyKUAKLTYLHNEOSH-UHFFFAOYSA-N
XLogP5.13
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide with MolForge

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Related Compounds

N-(4-aminocyclohexyl)-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23793322
N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23934509
1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23856588
3-methoxy-N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 17385439
N-[(1-acetylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 110736146
1-(3-methoxyphenyl)-3-[[(1R,3S)-3-[[(3-methoxyphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 27017960
N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23875686
N-(cyclohexylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2712276
3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23932377
N-[[3-(aminomethyl)cyclohexyl]methyl]-4-benzamido-3-methylbenzamide
CID 23994184
N-[[(1S,3R)-3-[[(3,4-dimethoxybenzoyl)amino]methyl]cyclohexyl]methyl]-3,4-dimethoxybenzamide
CID 1104771
N-(cyclooctylmethyl)-2-(2-hydroxypropan-2-yl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 171538097

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 23909863) is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is COc1cccc(C(=O)N2c3ccc(C(=O)NCC4CCCC(CN)C4)cc3NC(=O)CC2C2CCCCC2)c1.
What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The InChIKey is KUAKLTYLHNEOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-40-26-12-6-11-25(16-26)32(39)36-28-14-13-24(31(38)34-20-22-8-5-7-21(15-22)19-33)17-27(28)35-30(37)18-29(36)23-9-3-2-4-10-23/h6,11-14,16-17,21-23,29H,2-5,7-10,15,18-20,33H2,1H3,(H,34,38)(H,35,37).
What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 546.71 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 23909863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).