N-[5-methoxy-4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C27H23N5O5S — CID 58724495

IUPACN-[5-methoxy-4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCOc1ccc2[nH]c(NC(=O)c3cc4ccccc4cn3)nc2c1C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H23N5O5S/c1-37-22-12-11-20-24(23(22)26(34)29-14-16-7-9-19(10-8-16)38(2,35)36)31-27(30-20)32-25(33)21-13-17-5-3-4-6-18(17)15-28-21/h3-13,15H,14H2,1-2H3,(H,29,34)(H2,30,31,32,33)
InChIKeyGQBDXENQUIHGFQ-UHFFFAOYSA-N
MW529.58 g/mol
LogP3.71
Rot. Bonds7

About N-[5-methoxy-4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

N-[5-methoxy-4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58724495) has the molecular formula C27H23N5O5S and a molecular weight of 529.58 g/mol. Its IUPAC name is N-[5-methoxy-4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[5-methoxy-4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58724495
Molecular FormulaC27H23N5O5S
Molecular Weight529.58 g/mol
Exact Mass529.14
IUPAC NameN-[5-methoxy-4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCOc1ccc2[nH]c(NC(=O)c3cc4ccccc4cn3)nc2c1C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H23N5O5S/c1-37-22-12-11-20-24(23(22)26(34)29-14-16-7-9-19(10-8-16)38(2,35)36)31-27(30-20)32-25(33)21-13-17-5-3-4-6-18(17)15-28-21/h3-13,15H,14H2,1-2H3,(H,29,34)(H2,30,31,32,33)
InChIKeyGQBDXENQUIHGFQ-UHFFFAOYSA-N
XLogP3.71
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(4-chlorophenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026661
N-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 67891586
N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026451
N-(2,5-dimethoxyphenyl)isoquinoline-3-carboxamide
CID 110860541
N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane
CID 143294037
N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026529
N-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide
CID 10308600
N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026502
N-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026623
N-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 163910360
N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190915
1-benzyl-N-[(4-methylsulfonylphenyl)methyl]indole-2-carboxamide
CID 60511957

Frequently Asked Questions

What is the IUPAC name of N-[5-methoxy-4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[5-methoxy-4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58724495) is N-[5-methoxy-4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[5-methoxy-4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[5-methoxy-4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is COc1ccc2[nH]c(NC(=O)c3cc4ccccc4cn3)nc2c1C(=O)NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[5-methoxy-4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is GQBDXENQUIHGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5S/c1-37-22-12-11-20-24(23(22)26(34)29-14-16-7-9-19(10-8-16)38(2,35)36)31-27(30-20)32-25(33)21-13-17-5-3-4-6-18(17)15-28-21/h3-13,15H,14H2,1-2H3,(H,29,34)(H2,30,31,32,33).
What are the key properties of N-[5-methoxy-4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[5-methoxy-4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 529.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methoxy-4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58724495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).