N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C27H19N7O2 — CID 58026405

IUPACN-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cc(-c3ccccc3)cc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C27H19N7O2/c35-24(33-26-28-10-11-29-26)20-12-19(16-6-2-1-3-7-16)14-21-23(20)32-27(31-21)34-25(36)22-13-17-8-4-5-9-18(17)15-30-22/h1-15H,(H2,28,29,33,35)(H2,31,32,34,36)
InChIKeyLEQBXZFDRIOPKP-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.01
Rot. Bonds5

About N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58026405) has the molecular formula C27H19N7O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58026405
Molecular FormulaC27H19N7O2
Molecular Weight473.50 g/mol
Exact Mass473.16
IUPAC NameN-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cc(-c3ccccc3)cc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C27H19N7O2/c35-24(33-26-28-10-11-29-26)20-12-19(16-6-2-1-3-7-16)14-21-23(20)32-27(31-21)34-25(36)22-13-17-8-4-5-9-18(17)15-30-22/h1-15H,(H2,28,29,33,35)(H2,31,32,34,36)
InChIKeyLEQBXZFDRIOPKP-UHFFFAOYSA-N
XLogP5.01
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026502
N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026451
N-(1H-imidazol-2-yl)-2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxamide
CID 11857394
2-[(2-chlorobenzoyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 11858230
N-(1H-imidazol-2-yl)-2-[(5-phenylmethoxypyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxamide
CID 58026672
N-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58724446
N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026529
N-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 67891586
1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026680
N-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026623
N-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026683
N-(1H-imidazol-2-yl)-2-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide
CID 67891546

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58026405) is N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is O=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cc(-c3ccccc3)cc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is LEQBXZFDRIOPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N7O2/c35-24(33-26-28-10-11-29-26)20-12-19(16-6-2-1-3-7-16)14-21-23(20)32-27(31-21)34-25(36)22-13-17-8-4-5-9-18(17)15-30-22/h1-15H,(H2,28,29,33,35)(H2,31,32,34,36).
What are the key properties of N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 473.50 g/mol, XLogP of 5.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58026405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).