N-[3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

C37H47N7O3 — CID 10326769

About N-[3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

N-[3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (PubChem CID 10326769) has the molecular formula C37H47N7O3 and a molecular weight of 637.83 g/mol. Its IUPAC name is N-[3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• PubChem CID: 10326769
• Molecular Formula: C37H47N7O3
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.37
• IUPAC Name: N-[3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• SMILES: CCc1ccc(CC(NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc1CC
• InChI: InChI=1S/C37H47N7O3/c1-3-28-10-9-27(25-29(28)4-2)26-34(35(45)42-23-21-41(22-24-42)31-11-16-38-17-12-31)40-36(46)43-18-14-32(15-19-43)44-20-13-30-7-5-6-8-33(30)39-37(44)47/h5-12,16-17,25,32,34H,3-4,13-15,18-24,26H2,1-2H3,(H,39,47)(H,40,46)
• InChIKey: UAQSVVXXIGXSPI-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 101.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (CID 10326769) is N-[3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is CCc1ccc(CC(NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc1CC.

What is the InChIKey of N-[3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The InChIKey is UAQSVVXXIGXSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O3/c1-3-28-10-9-27(25-29(28)4-2)26-34(35(45)42-23-21-41(22-24-42)31-11-16-38-17-12-31)40-36(46)43-18-14-32(15-19-43)44-20-13-30-7-5-6-8-33(30)39-37(44)47/h5-12,16-17,25,32,34H,3-4,13-15,18-24,26H2,1-2H3,(H,39,47)(H,40,46).

What are the key properties of N-[3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

N-[3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide has a molecular weight of 637.83 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 10326769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).