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

C26H23N7O3 — CID 58026353

IUPAC6-cyclopentyloxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cccc2[nH]1)c1cc2cc(OC3CCCC3)ccc2cn1
InChIInChI=1S/C26H23N7O3/c34-23(32-25-27-10-11-28-25)19-6-3-7-20-22(19)31-26(30-20)33-24(35)21-13-16-12-18(9-8-15(16)14-29-21)36-17-4-1-2-5-17/h3,6-14,17H,1-2,4-5H2,(H2,27,28,32,34)(H2,30,31,33,35)
InChIKeyCEPMPXPLELBGTQ-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.66
Rot. Bonds6

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

6-cyclopentyloxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58026353) has the molecular formula C26H23N7O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is 6-cyclopentyloxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-cyclopentyloxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58026353
Molecular FormulaC26H23N7O3
Molecular Weight481.52 g/mol
Exact Mass481.19
IUPAC Name6-cyclopentyloxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cccc2[nH]1)c1cc2cc(OC3CCCC3)ccc2cn1
InChIInChI=1S/C26H23N7O3/c34-23(32-25-27-10-11-28-25)19-6-3-7-20-22(19)31-26(30-20)33-24(35)21-13-16-12-18(9-8-15(16)14-29-21)36-17-4-1-2-5-17/h3,6-14,17H,1-2,4-5H2,(H2,27,28,32,34)(H2,30,31,33,35)
InChIKeyCEPMPXPLELBGTQ-UHFFFAOYSA-N
XLogP4.66
TPSA137.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyloxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of 6-cyclopentyloxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58026353) is 6-cyclopentyloxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for 6-cyclopentyloxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for 6-cyclopentyloxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is O=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cccc2[nH]1)c1cc2cc(OC3CCCC3)ccc2cn1.
What is the InChIKey of 6-cyclopentyloxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is CEPMPXPLELBGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O3/c34-23(32-25-27-10-11-28-25)19-6-3-7-20-22(19)31-26(30-20)33-24(35)21-13-16-12-18(9-8-15(16)14-29-21)36-17-4-1-2-5-17/h3,6-14,17H,1-2,4-5H2,(H2,27,28,32,34)(H2,30,31,33,35).
What are the key properties of 6-cyclopentyloxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
6-cyclopentyloxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 481.52 g/mol, XLogP of 4.66, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyloxy-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58026353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).