N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide

C35H45Br2N7O4 — CID 10284075

About N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide

N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide (PubChem CID 10284075) has the molecular formula C35H45Br2N7O4 and a molecular weight of 787.60 g/mol. Its IUPAC name is N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide
• PubChem CID: 10284075
• Molecular Formula: C35H45Br2N7O4
• Molecular Weight: 787.60 g/mol
• Exact Mass: 785.19
• IUPAC Name: N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide
• SMILES: Nc1c(Br)cc(C(=O)CC(NC(=O)N2CCC(N3CCCCC3)CC2)C(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)cc1Br
• InChI: InChI=1S/C35H45Br2N7O4/c36-27-20-24(21-28(37)32(27)38)31(45)22-30(40-34(47)43-17-9-25(10-18-43)41-13-4-1-5-14-41)33(46)42-15-11-26(12-16-42)44-19-8-23-6-2-3-7-29(23)39-35(44)48/h2-3,6-7,20-21,25-26,30H,1,4-5,8-19,22,38H2,(H,39,48)(H,40,47)
• InChIKey: DGLGSMBZGFEFCC-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 131.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.60
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide?

The IUPAC name of N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide (CID 10284075) is N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide.

What is the SMILES notation for N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide?

The canonical SMILES for N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide is Nc1c(Br)cc(C(=O)CC(NC(=O)N2CCC(N3CCCCC3)CC2)C(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)cc1Br.

What is the InChIKey of N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide?

The InChIKey is DGLGSMBZGFEFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45Br2N7O4/c36-27-20-24(21-28(37)32(27)38)31(45)22-30(40-34(47)43-17-9-25(10-18-43)41-13-4-1-5-14-41)33(46)42-15-11-26(12-16-42)44-19-8-23-6-2-3-7-29(23)39-35(44)48/h2-3,6-7,20-21,25-26,30H,1,4-5,8-19,22,38H2,(H,39,48)(H,40,47).

What are the key properties of N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide?

N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide has a molecular weight of 787.60 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide is sourced from PubChem (CID 10284075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).