N-[6-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide

C27H33ClN6O2 — CID 118228938

About N-[6-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide

N-[6-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 118228938) has the molecular formula C27H33ClN6O2 and a molecular weight of 509.05 g/mol. Its IUPAC name is N-[6-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide
• PubChem CID: 118228938
• Molecular Formula: C27H33ClN6O2
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.24
• IUPAC Name: N-[6-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide
• SMILES: Cc1cc(C(=O)Nc2nc3cc(C)c(Cl)cc3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1
• InChI: InChI=1S/C27H33ClN6O2/c1-18-14-23-24(16-22(18)28)34(27(30-23)31-26(36)20-10-11-29-19(2)15-20)21-8-5-6-13-33(17-21)25(35)9-7-12-32(3)4/h7,9-11,14-16,21H,5-6,8,12-13,17H2,1-4H3,(H,30,31,36)/b9-7+/t21-/m1/s1
• InChIKey: BSFOGIQLYLRTLF-WFNSPDMASA-N
• XLogP: 4.63
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	4.63
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-[6-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The IUPAC name of N-[6-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide (CID 118228938) is N-[6-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

What is the SMILES notation for N-[6-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The canonical SMILES for N-[6-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide is Cc1cc(C(=O)Nc2nc3cc(C)c(Cl)cc3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1.

What is the InChIKey of N-[6-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The InChIKey is BSFOGIQLYLRTLF-WFNSPDMASA-N. The full InChI is InChI=1S/C27H33ClN6O2/c1-18-14-23-24(16-22(18)28)34(27(30-23)31-26(36)20-10-11-29-19(2)15-20)21-8-5-6-13-33(17-21)25(35)9-7-12-32(3)4/h7,9-11,14-16,21H,5-6,8,12-13,17H2,1-4H3,(H,30,31,36)/b9-7+/t21-/m1/s1.

What are the key properties of N-[6-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

N-[6-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 509.05 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 118228938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).