N-[5-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide

C32H41N7O3 — CID 118223913

About N-[5-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide

N-[5-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide (PubChem CID 118223913) has the molecular formula C32H41N7O3 and a molecular weight of 571.73 g/mol. Its IUPAC name is N-[5-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
• PubChem CID: 118223913
• Molecular Formula: C32H41N7O3
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.33
• IUPAC Name: N-[5-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
• SMILES: C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cc(C)nc(C)c3)nc3cc(CN4CCN(C(C)=O)CC4)cc(C)c32)C1
• InChI: InChI=1S/C32H41N7O3/c1-6-29(41)38-10-8-7-9-27(20-38)39-30-21(2)15-25(19-36-11-13-37(14-12-36)24(5)40)18-28(30)34-32(39)35-31(42)26-16-22(3)33-23(4)17-26/h6,15-18,27H,1,7-14,19-20H2,2-5H3,(H,34,35,42)/t27-/m1/s1
• InChIKey: MTUFXPOTXOPSHV-HHHXNRCGSA-N
• XLogP: 4.01
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?

The IUPAC name of N-[5-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide (CID 118223913) is N-[5-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide.

What is the SMILES notation for N-[5-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?

The canonical SMILES for N-[5-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cc(C)nc(C)c3)nc3cc(CN4CCN(C(C)=O)CC4)cc(C)c32)C1.

What is the InChIKey of N-[5-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?

The InChIKey is MTUFXPOTXOPSHV-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H41N7O3/c1-6-29(41)38-10-8-7-9-27(20-38)39-30-21(2)15-25(19-36-11-13-37(14-12-36)24(5)40)18-28(30)34-32(39)35-31(42)26-16-22(3)33-23(4)17-26/h6,15-18,27H,1,7-14,19-20H2,2-5H3,(H,34,35,42)/t27-/m1/s1.

What are the key properties of N-[5-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?

N-[5-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide has a molecular weight of 571.73 g/mol, XLogP of 4.01, 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)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide is sourced from PubChem (CID 118223913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).