methyl 1-benzyl-2-(isoquinoline-3-carbonylamino)benzimidazole-4-carboxylate

C26H20N4O3 — CID 58724432

IUPACmethyl 1-benzyl-2-(isoquinoline-3-carbonylamino)benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nc(NC(=O)c1cc3ccccc3cn1)n2Cc1ccccc1
InChIInChI=1S/C26H20N4O3/c1-33-25(32)20-12-7-13-22-23(20)28-26(30(22)16-17-8-3-2-4-9-17)29-24(31)21-14-18-10-5-6-11-19(18)15-27-21/h2-15H,16H2,1H3,(H,28,29,31)
InChIKeySGZLVPCEPUSDMO-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.67
Rot. Bonds5

About methyl 1-benzyl-2-(isoquinoline-3-carbonylamino)benzimidazole-4-carboxylate

methyl 1-benzyl-2-(isoquinoline-3-carbonylamino)benzimidazole-4-carboxylate (PubChem CID 58724432) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is methyl 1-benzyl-2-(isoquinoline-3-carbonylamino)benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2-(isoquinoline-3-carbonylamino)benzimidazole-4-carboxylate
PubChem CID58724432
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC Namemethyl 1-benzyl-2-(isoquinoline-3-carbonylamino)benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nc(NC(=O)c1cc3ccccc3cn1)n2Cc1ccccc1
InChIInChI=1S/C26H20N4O3/c1-33-25(32)20-12-7-13-22-23(20)28-26(30(22)16-17-8-3-2-4-9-17)29-24(31)21-14-18-10-5-6-11-19(18)15-27-21/h2-15H,16H2,1H3,(H,28,29,31)
InChIKeySGZLVPCEPUSDMO-UHFFFAOYSA-N
XLogP4.67
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;methyl isoquinoline-3-carboxylate
CID 123724655
methyl 1-benzyl-4-hydroxyindole-2-carboxylate
CID 18522126
2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid
CID 166152409
N-(3-methoxyphenyl)isoquinoline-3-carboxamide
CID 110859992
N-(1-benzylbenzimidazol-2-yl)-2,3-difluorobenzamide
CID 19577208
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
methyl 9-benzyl-6,7-diethyl-5-hydroxycarbazole-4-carboxylate
CID 142148686
N-(benzenesulfonyl)-2-(methylamino)-1-[(4-phenylphenyl)methyl]benzimidazole-4-carboxamide
CID 18315553
benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 11639750
methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate
CID 18522132
N-(2,6-difluorophenyl)isoquinoline-3-carboxamide
CID 110865287
N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026529

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2-(isoquinoline-3-carbonylamino)benzimidazole-4-carboxylate?
The IUPAC name of methyl 1-benzyl-2-(isoquinoline-3-carbonylamino)benzimidazole-4-carboxylate (CID 58724432) is methyl 1-benzyl-2-(isoquinoline-3-carbonylamino)benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2-(isoquinoline-3-carbonylamino)benzimidazole-4-carboxylate?
The canonical SMILES for methyl 1-benzyl-2-(isoquinoline-3-carbonylamino)benzimidazole-4-carboxylate is COC(=O)c1cccc2c1nc(NC(=O)c1cc3ccccc3cn1)n2Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-2-(isoquinoline-3-carbonylamino)benzimidazole-4-carboxylate?
The InChIKey is SGZLVPCEPUSDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3/c1-33-25(32)20-12-7-13-22-23(20)28-26(30(22)16-17-8-3-2-4-9-17)29-24(31)21-14-18-10-5-6-11-19(18)15-27-21/h2-15H,16H2,1H3,(H,28,29,31).
What are the key properties of methyl 1-benzyl-2-(isoquinoline-3-carbonylamino)benzimidazole-4-carboxylate?
methyl 1-benzyl-2-(isoquinoline-3-carbonylamino)benzimidazole-4-carboxylate has a molecular weight of 436.47 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2-(isoquinoline-3-carbonylamino)benzimidazole-4-carboxylate is sourced from PubChem (CID 58724432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).