[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-(3,4-diethylphenyl)-1-[1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethyl]carbamate

C40H53N7O3 — CID 69375449

About [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-(3,4-diethylphenyl)-1-[1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethyl]carbamate

[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-(3,4-diethylphenyl)-1-[1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethyl]carbamate (PubChem CID 69375449) has the molecular formula C40H53N7O3 and a molecular weight of 679.91 g/mol. Its IUPAC name is [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-(3,4-diethylphenyl)-1-[1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-(3,4-diethylphenyl)-1-[1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethyl]carbamate
• PubChem CID: 69375449
• Molecular Formula: C40H53N7O3
• Molecular Weight: 679.91 g/mol
• Exact Mass: 679.42
• IUPAC Name: [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-(3,4-diethylphenyl)-1-[1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethyl]carbamate
• SMILES: CCc1ccc(CC(NC(=O)ON2CCC(N3CCc4ccccc4NC3=O)CC2)c2nc3ccccc3n2CCCCN(C)C)cc1CC
• InChI: InChI=1S/C40H53N7O3/c1-5-30-18-17-29(27-31(30)6-2)28-36(38-41-35-15-9-10-16-37(35)47(38)23-12-11-22-44(3)4)43-40(49)50-45-24-20-33(21-25-45)46-26-19-32-13-7-8-14-34(32)42-39(46)48/h7-10,13-18,27,33,36H,5-6,11-12,19-26,28H2,1-4H3,(H,42,48)(H,43,49)
• InChIKey: VPLJMBCSPDROEP-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.91
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-(3,4-diethylphenyl)-1-[1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethyl]carbamate?

The IUPAC name of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-(3,4-diethylphenyl)-1-[1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethyl]carbamate (CID 69375449) is [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-(3,4-diethylphenyl)-1-[1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethyl]carbamate.

What is the SMILES notation for [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-(3,4-diethylphenyl)-1-[1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethyl]carbamate?

The canonical SMILES for [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-(3,4-diethylphenyl)-1-[1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethyl]carbamate is CCc1ccc(CC(NC(=O)ON2CCC(N3CCc4ccccc4NC3=O)CC2)c2nc3ccccc3n2CCCCN(C)C)cc1CC.

What is the InChIKey of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-(3,4-diethylphenyl)-1-[1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethyl]carbamate?

The InChIKey is VPLJMBCSPDROEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N7O3/c1-5-30-18-17-29(27-31(30)6-2)28-36(38-41-35-15-9-10-16-37(35)47(38)23-12-11-22-44(3)4)43-40(49)50-45-24-20-33(21-25-45)46-26-19-32-13-7-8-14-34(32)42-39(46)48/h7-10,13-18,27,33,36H,5-6,11-12,19-26,28H2,1-4H3,(H,42,48)(H,43,49).

What are the key properties of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-(3,4-diethylphenyl)-1-[1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethyl]carbamate?

[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-(3,4-diethylphenyl)-1-[1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethyl]carbamate has a molecular weight of 679.91 g/mol, XLogP of 6.98, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[2-(3,4-diethylphenyl)-1-[1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 69375449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).