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

C28H21N7O3 — CID 58026502

IUPACN-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cc(OCc3ccccc3)cc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C28H21N7O3/c36-25(34-27-29-10-11-30-27)21-13-20(38-16-17-6-2-1-3-7-17)14-22-24(21)33-28(32-22)35-26(37)23-12-18-8-4-5-9-19(18)15-31-23/h1-15H,16H2,(H2,29,30,34,36)(H2,32,33,35,37)
InChIKeyTYVBCLYDUHLPBM-UHFFFAOYSA-N
MW503.52 g/mol
LogP4.92
Rot. Bonds7

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

N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58026502) has the molecular formula C28H21N7O3 and a molecular weight of 503.52 g/mol. Its IUPAC name is N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58026502
Molecular FormulaC28H21N7O3
Molecular Weight503.52 g/mol
Exact Mass503.17
IUPAC NameN-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cc(OCc3ccccc3)cc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C28H21N7O3/c36-25(34-27-29-10-11-30-27)21-13-20(38-16-17-6-2-1-3-7-17)14-22-24(21)33-28(32-22)35-26(37)23-12-18-8-4-5-9-19(18)15-31-23/h1-15H,16H2,(H2,29,30,34,36)(H2,32,33,35,37)
InChIKeyTYVBCLYDUHLPBM-UHFFFAOYSA-N
XLogP4.92
TPSA137.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026405
N-(1H-imidazol-2-yl)-2-[(5-phenylmethoxypyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxamide
CID 58026672
N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026529
N-(1H-imidazol-2-yl)-6-phenylmethoxy-1H-indole-2-carboxamide
CID 112524377
N-(1H-imidazol-2-yl)-2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxamide
CID 11857394
N-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58724446
N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026451
2-[(2-chlorobenzoyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 11858230
N-[4-[(4-chlorophenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026661
1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026680
N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190915
N-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026641

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58026502) is N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is O=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cc(OCc3ccccc3)cc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is TYVBCLYDUHLPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N7O3/c36-25(34-27-29-10-11-30-27)21-13-20(38-16-17-6-2-1-3-7-17)14-22-24(21)33-28(32-22)35-26(37)23-12-18-8-4-5-9-19(18)15-31-23/h1-15H,16H2,(H2,29,30,34,36)(H2,32,33,35,37).
What are the key properties of N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 503.52 g/mol, XLogP of 4.92, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58026502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).