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-(4-benzylpiperazin-1-yl)benzamide

C42H45Br2N7O4 — CID 22317104

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-(4-benzylpiperazin-1-yl)benzamide

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-(4-benzylpiperazin-1-yl)benzamide (PubChem CID 22317104) has the molecular formula C42H45Br2N7O4 and a molecular weight of 871.67 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-(4-benzylpiperazin-1-yl)benzamide.

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-(4-benzylpiperazin-1-yl)benzamide
• PubChem CID: 22317104
• Molecular Formula: C42H45Br2N7O4
• Molecular Weight: 871.67 g/mol
• Exact Mass: 869.19
• 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-(4-benzylpiperazin-1-yl)benzamide
• SMILES: Nc1c(Br)cc(C(=O)CC(NC(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)cc1Br
• InChI: InChI=1S/C42H45Br2N7O4/c43-34-24-31(25-35(44)39(34)45)38(52)26-37(41(54)50-17-15-33(16-18-50)51-19-14-29-8-4-5-9-36(29)47-42(51)55)46-40(53)30-10-12-32(13-11-30)49-22-20-48(21-23-49)27-28-6-2-1-3-7-28/h1-13,24-25,33,37H,14-23,26-27,45H2,(H,46,53)(H,47,55)
• InChIKey: HGESOGSLQSUHTD-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 131.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.67
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-benzylpiperazin-1-yl)benzamide?

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-(4-benzylpiperazin-1-yl)benzamide (CID 22317104) 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-(4-benzylpiperazin-1-yl)benzamide.

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-(4-benzylpiperazin-1-yl)benzamide?

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-(4-benzylpiperazin-1-yl)benzamide is Nc1c(Br)cc(C(=O)CC(NC(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)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-(4-benzylpiperazin-1-yl)benzamide?

The InChIKey is HGESOGSLQSUHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45Br2N7O4/c43-34-24-31(25-35(44)39(34)45)38(52)26-37(41(54)50-17-15-33(16-18-50)51-19-14-29-8-4-5-9-36(29)47-42(51)55)46-40(53)30-10-12-32(13-11-30)49-22-20-48(21-23-49)27-28-6-2-1-3-7-28/h1-13,24-25,33,37H,14-23,26-27,45H2,(H,46,53)(H,47,55).

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-(4-benzylpiperazin-1-yl)benzamide?

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-(4-benzylpiperazin-1-yl)benzamide has a molecular weight of 871.67 g/mol, XLogP of 6.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-(4-benzylpiperazin-1-yl)benzamide is sourced from PubChem (CID 22317104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).