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

C32H36N4O4 — CID 23934509

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

N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 23934509) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
• PubChem CID: 23934509
• Molecular Formula: C32H36N4O4
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.27
• IUPAC Name: N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
• SMILES: COc1ccc(C(=O)N2c3ccc(C(=O)NCC4CCCC(CN)C4)cc3NC(=O)CC2c2ccccc2)cc1
• InChI: InChI=1S/C32H36N4O4/c1-40-26-13-10-24(11-14-26)32(39)36-28-15-12-25(31(38)34-20-22-7-5-6-21(16-22)19-33)17-27(28)35-30(37)18-29(36)23-8-3-2-4-9-23/h2-4,8-15,17,21-22,29H,5-7,16,18-20,33H2,1H3,(H,34,38)(H,35,37)
• InChIKey: LVKSZTXMHUWHGO-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 23934509) is N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is COc1ccc(C(=O)N2c3ccc(C(=O)NCC4CCCC(CN)C4)cc3NC(=O)CC2c2ccccc2)cc1.

What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

The InChIKey is LVKSZTXMHUWHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-40-26-13-10-24(11-14-26)32(39)36-28-15-12-25(31(38)34-20-22-7-5-6-21(16-22)19-33)17-27(28)35-30(37)18-29(36)23-8-3-2-4-9-23/h2-4,8-15,17,21-22,29H,5-7,16,18-20,33H2,1H3,(H,34,38)(H,35,37).

What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 4.92, 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]-1-(4-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 23934509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).