N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

C28H35ClN6O2 — CID 140679989

About N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 140679989) has the molecular formula C28H35ClN6O2 and a molecular weight of 523.08 g/mol. Its IUPAC name is N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
• PubChem CID: 140679989
• Molecular Formula: C28H35ClN6O2
• Molecular Weight: 523.08 g/mol
• Exact Mass: 522.25
• IUPAC Name: N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
• SMILES: Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2C2CCCCN(C(=O)C=CC(C)(C)N(C)C)C2)ccn1
• InChI: InChI=1S/C28H35ClN6O2/c1-19-17-20(13-15-30-19)26(37)32-27-31-23-11-8-10-22(29)25(23)35(27)21-9-6-7-16-34(18-21)24(36)12-14-28(2,3)33(4)5/h8,10-15,17,21H,6-7,9,16,18H2,1-5H3,(H,31,32,37)
• InChIKey: PGKVQZVWOHILAS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.08
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The IUPAC name of N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (CID 140679989) is N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

What is the SMILES notation for N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The canonical SMILES for N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2C2CCCCN(C(=O)C=CC(C)(C)N(C)C)C2)ccn1.

What is the InChIKey of N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The InChIKey is PGKVQZVWOHILAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O2/c1-19-17-20(13-15-30-19)26(37)32-27-31-23-11-8-10-22(29)25(23)35(27)21-9-6-7-16-34(18-21)24(36)12-14-28(2,3)33(4)5/h8,10-15,17,21H,6-7,9,16,18H2,1-5H3,(H,31,32,37).

What are the key properties of N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 523.08 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 140679989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).