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

C25H23N7O3 — CID 58026370

IUPAC6-butoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCCCCOc1ccc2cnc(C(=O)Nc3nc4c(C(=O)Nc5ncc[nH]5)cccc4[nH]3)cc2c1
InChIInChI=1S/C25H23N7O3/c1-2-3-11-35-17-8-7-15-14-28-20(13-16(15)12-17)23(34)32-25-29-19-6-4-5-18(21(19)30-25)22(33)31-24-26-9-10-27-24/h4-10,12-14H,2-3,11H2,1H3,(H2,26,27,31,33)(H2,29,30,32,34)
InChIKeyXSCFHSMKOYUDCJ-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.52
Rot. Bonds8

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

6-butoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58026370) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 6-butoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-butoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58026370
Molecular FormulaC25H23N7O3
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC Name6-butoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCCCCOc1ccc2cnc(C(=O)Nc3nc4c(C(=O)Nc5ncc[nH]5)cccc4[nH]3)cc2c1
InChIInChI=1S/C25H23N7O3/c1-2-3-11-35-17-8-7-15-14-28-20(13-16(15)12-17)23(34)32-25-29-19-6-4-5-18(21(19)30-25)22(33)31-24-26-9-10-27-24/h4-10,12-14H,2-3,11H2,1H3,(H2,26,27,31,33)(H2,29,30,32,34)
InChIKeyXSCFHSMKOYUDCJ-UHFFFAOYSA-N
XLogP4.52
TPSA137.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of 6-butoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58026370) is 6-butoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for 6-butoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for 6-butoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is CCCCOc1ccc2cnc(C(=O)Nc3nc4c(C(=O)Nc5ncc[nH]5)cccc4[nH]3)cc2c1.
What is the InChIKey of 6-butoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is XSCFHSMKOYUDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3/c1-2-3-11-35-17-8-7-15-14-28-20(13-16(15)12-17)23(34)32-25-29-19-6-4-5-18(21(19)30-25)22(33)31-24-26-9-10-27-24/h4-10,12-14H,2-3,11H2,1H3,(H2,26,27,31,33)(H2,29,30,32,34).
What are the key properties of 6-butoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
6-butoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 469.51 g/mol, XLogP of 4.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58026370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).