N-[5-(4-acetylpiperazin-1-yl)-7-(iodomethyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

C30H36IN7O3 — CID 126732036

About N-[5-(4-acetylpiperazin-1-yl)-7-(iodomethyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

N-[5-(4-acetylpiperazin-1-yl)-7-(iodomethyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 126732036) has the molecular formula C30H36IN7O3 and a molecular weight of 669.57 g/mol. Its IUPAC name is N-[5-(4-acetylpiperazin-1-yl)-7-(iodomethyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-acetylpiperazin-1-yl)-7-(iodomethyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
• PubChem CID: 126732036
• Molecular Formula: C30H36IN7O3
• Molecular Weight: 669.57 g/mol
• Exact Mass: 669.19
• IUPAC Name: N-[5-(4-acetylpiperazin-1-yl)-7-(iodomethyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
• SMILES: C=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C)c3)nc3cc(N4CCN(C(C)=O)CC4)cc(CI)c32)C1
• InChI: InChI=1S/C30H36IN7O3/c1-4-27(40)37-10-6-5-7-24(19-37)38-28-23(18-31)16-25(36-13-11-35(12-14-36)21(3)39)17-26(28)33-30(38)34-29(41)22-8-9-32-20(2)15-22/h4,8-9,15-17,24H,1,5-7,10-14,18-19H2,2-3H3,(H,33,34,41)
• InChIKey: ZUFQUEZTIBCFCU-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.57
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-acetylpiperazin-1-yl)-7-(iodomethyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The IUPAC name of N-[5-(4-acetylpiperazin-1-yl)-7-(iodomethyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (CID 126732036) is N-[5-(4-acetylpiperazin-1-yl)-7-(iodomethyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

What is the SMILES notation for N-[5-(4-acetylpiperazin-1-yl)-7-(iodomethyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The canonical SMILES for N-[5-(4-acetylpiperazin-1-yl)-7-(iodomethyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is C=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C)c3)nc3cc(N4CCN(C(C)=O)CC4)cc(CI)c32)C1.

What is the InChIKey of N-[5-(4-acetylpiperazin-1-yl)-7-(iodomethyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The InChIKey is ZUFQUEZTIBCFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36IN7O3/c1-4-27(40)37-10-6-5-7-24(19-37)38-28-23(18-31)16-25(36-13-11-35(12-14-36)21(3)39)17-26(28)33-30(38)34-29(41)22-8-9-32-20(2)15-22/h4,8-9,15-17,24H,1,5-7,10-14,18-19H2,2-3H3,(H,33,34,41).

What are the key properties of N-[5-(4-acetylpiperazin-1-yl)-7-(iodomethyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

N-[5-(4-acetylpiperazin-1-yl)-7-(iodomethyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 669.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-acetylpiperazin-1-yl)-7-(iodomethyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 126732036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).