N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C28H21N7O2 — CID 58026529

IUPACN-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3ncc(Cc4ccccc4)[nH]3)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C28H21N7O2/c36-25(34-27-30-16-20(31-27)13-17-7-2-1-3-8-17)21-11-6-12-22-24(21)33-28(32-22)35-26(37)23-14-18-9-4-5-10-19(18)15-29-23/h1-12,14-16H,13H2,(H2,30,31,34,36)(H2,32,33,35,37)
InChIKeyXWUGZKJHDFBSLP-UHFFFAOYSA-N
MW487.52 g/mol
LogP4.93
Rot. Bonds6

About N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58026529) has the molecular formula C28H21N7O2 and a molecular weight of 487.52 g/mol. Its IUPAC name is N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58026529
Molecular FormulaC28H21N7O2
Molecular Weight487.52 g/mol
Exact Mass487.18
IUPAC NameN-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3ncc(Cc4ccccc4)[nH]3)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C28H21N7O2/c36-25(34-27-30-16-20(31-27)13-17-7-2-1-3-8-17)21-11-6-12-22-24(21)33-28(32-22)35-26(37)23-14-18-9-4-5-10-19(18)15-29-23/h1-12,14-16H,13H2,(H2,30,31,34,36)(H2,32,33,35,37)
InChIKeyXWUGZKJHDFBSLP-UHFFFAOYSA-N
XLogP4.93
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(4-chlorophenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026661
N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190915
N-[4-(1,3-benzothiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026683
N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190946
N-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026641
N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026502
N-[4-[2-[5-(2-phenylethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190831
N-(1H-imidazol-2-yl)-2-[(5-phenylmethoxypyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxamide
CID 58026672
N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane
CID 143294037
N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026405
N-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 163910360
2-[[6-(2-phenylethyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
CID 68971249

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58026529) is N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is O=C(Nc1nc2c(C(=O)Nc3ncc(Cc4ccccc4)[nH]3)cccc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is XWUGZKJHDFBSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N7O2/c36-25(34-27-30-16-20(31-27)13-17-7-2-1-3-8-17)21-11-6-12-22-24(21)33-28(32-22)35-26(37)23-14-18-9-4-5-10-19(18)15-29-23/h1-12,14-16H,13H2,(H2,30,31,34,36)(H2,32,33,35,37).
What are the key properties of N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 487.52 g/mol, XLogP of 4.93, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58026529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).