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

C27H33ClN6O3 — CID 118223864

IUPACN-[6-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methoxybenzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESCOc1cc2nc(NC(=O)c3ccnc(C)c3)n(C3CCCCN(C(=O)/C=C/CN(C)C)C3)c2cc1Cl
InChIInChI=1S/C27H33ClN6O3/c1-18-14-19(10-11-29-18)26(36)31-27-30-22-16-24(37-4)21(28)15-23(22)34(27)20-8-5-6-13-33(17-20)25(35)9-7-12-32(2)3/h7,9-11,14-16,20H,5-6,8,12-13,17H2,1-4H3,(H,30,31,36)/b9-7+
InChIKeyDQKSGAAGSNRDFB-VQHVLOKHSA-N
MW525.05 g/mol
LogP4.33
Rot. Bonds7

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

N-[6-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methoxybenzimidazol-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 118223864) has the molecular formula C27H33ClN6O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is N-[6-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methoxybenzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methoxybenzimidazol-2-yl]-2-methylpyridine-4-carboxamide
PubChem CID118223864
Molecular FormulaC27H33ClN6O3
Molecular Weight525.05 g/mol
Exact Mass524.23
IUPAC NameN-[6-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methoxybenzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESCOc1cc2nc(NC(=O)c3ccnc(C)c3)n(C3CCCCN(C(=O)/C=C/CN(C)C)C3)c2cc1Cl
InChIInChI=1S/C27H33ClN6O3/c1-18-14-19(10-11-29-18)26(36)31-27-30-22-16-24(37-4)21(28)15-23(22)34(27)20-8-5-6-13-33(17-20)25(35)9-7-12-32(2)3/h7,9-11,14-16,20H,5-6,8,12-13,17H2,1-4H3,(H,30,31,36)/b9-7+
InChIKeyDQKSGAAGSNRDFB-VQHVLOKHSA-N
XLogP4.33
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.05
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methoxybenzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The IUPAC name of N-[6-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methoxybenzimidazol-2-yl]-2-methylpyridine-4-carboxamide (CID 118223864) is N-[6-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methoxybenzimidazol-2-yl]-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[6-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methoxybenzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[6-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methoxybenzimidazol-2-yl]-2-methylpyridine-4-carboxamide is COc1cc2nc(NC(=O)c3ccnc(C)c3)n(C3CCCCN(C(=O)/C=C/CN(C)C)C3)c2cc1Cl.
What is the InChIKey of N-[6-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methoxybenzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The InChIKey is DQKSGAAGSNRDFB-VQHVLOKHSA-N. The full InChI is InChI=1S/C27H33ClN6O3/c1-18-14-19(10-11-29-18)26(36)31-27-30-22-16-24(37-4)21(28)15-23(22)34(27)20-8-5-6-13-33(17-20)25(35)9-7-12-32(2)3/h7,9-11,14-16,20H,5-6,8,12-13,17H2,1-4H3,(H,30,31,36)/b9-7+.
What are the key properties of N-[6-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methoxybenzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
N-[6-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methoxybenzimidazol-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 525.05 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methoxybenzimidazol-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 118223864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).