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

C23H19N7O3 — CID 58026413

IUPAC6-ethoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCCOc1ccc2cnc(C(=O)Nc3nc4c(C(=O)Nc5ncc[nH]5)cccc4[nH]3)cc2c1
InChIInChI=1S/C23H19N7O3/c1-2-33-15-7-6-13-12-26-18(11-14(13)10-15)21(32)30-23-27-17-5-3-4-16(19(17)28-23)20(31)29-22-24-8-9-25-22/h3-12H,2H2,1H3,(H2,24,25,29,31)(H2,27,28,30,32)
InChIKeyUJIWWNDWHQOFDF-UHFFFAOYSA-N
MW441.45 g/mol
LogP3.74
Rot. Bonds6

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

6-ethoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58026413) has the molecular formula C23H19N7O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 6-ethoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-ethoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58026413
Molecular FormulaC23H19N7O3
Molecular Weight441.45 g/mol
Exact Mass441.15
IUPAC Name6-ethoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCCOc1ccc2cnc(C(=O)Nc3nc4c(C(=O)Nc5ncc[nH]5)cccc4[nH]3)cc2c1
InChIInChI=1S/C23H19N7O3/c1-2-33-15-7-6-13-12-26-18(11-14(13)10-15)21(32)30-23-27-17-5-3-4-16(19(17)28-23)20(31)29-22-24-8-9-25-22/h3-12H,2H2,1H3,(H2,24,25,29,31)(H2,27,28,30,32)
InChIKeyUJIWWNDWHQOFDF-UHFFFAOYSA-N
XLogP3.74
TPSA137.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of 6-ethoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58026413) is 6-ethoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for 6-ethoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for 6-ethoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is CCOc1ccc2cnc(C(=O)Nc3nc4c(C(=O)Nc5ncc[nH]5)cccc4[nH]3)cc2c1.
What is the InChIKey of 6-ethoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is UJIWWNDWHQOFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O3/c1-2-33-15-7-6-13-12-26-18(11-14(13)10-15)21(32)30-23-27-17-5-3-4-16(19(17)28-23)20(31)29-22-24-8-9-25-22/h3-12H,2H2,1H3,(H2,24,25,29,31)(H2,27,28,30,32).
What are the key properties of 6-ethoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
6-ethoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 441.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58026413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).