N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C25H20N6O2 — CID 58026451

IUPACN-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCCNC(=O)c1cc(-c2ccncc2)cc2[nH]c(NC(=O)c3cc4ccccc4cn3)nc12
InChIInChI=1S/C25H20N6O2/c1-2-27-23(32)19-11-18(15-7-9-26-10-8-15)13-20-22(19)30-25(29-20)31-24(33)21-12-16-5-3-4-6-17(16)14-28-21/h3-14H,2H2,1H3,(H,27,32)(H2,29,30,31,33)
InChIKeyBFEKCEYZTNOUPE-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.18
Rot. Bonds5

About N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58026451) has the molecular formula C25H20N6O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58026451
Molecular FormulaC25H20N6O2
Molecular Weight436.48 g/mol
Exact Mass436.16
IUPAC NameN-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCCNC(=O)c1cc(-c2ccncc2)cc2[nH]c(NC(=O)c3cc4ccccc4cn3)nc12
InChIInChI=1S/C25H20N6O2/c1-2-27-23(32)19-11-18(15-7-9-26-10-8-15)13-20-22(19)30-25(29-20)31-24(33)21-12-16-5-3-4-6-17(16)14-28-21/h3-14H,2H2,1H3,(H,27,32)(H2,29,30,31,33)
InChIKeyBFEKCEYZTNOUPE-UHFFFAOYSA-N
XLogP4.18
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58026451) is N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is CCNC(=O)c1cc(-c2ccncc2)cc2[nH]c(NC(=O)c3cc4ccccc4cn3)nc12.
What is the InChIKey of N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is BFEKCEYZTNOUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2/c1-2-27-23(32)19-11-18(15-7-9-26-10-8-15)13-20-22(19)30-25(29-20)31-24(33)21-12-16-5-3-4-6-17(16)14-28-21/h3-14H,2H2,1H3,(H,27,32)(H2,29,30,31,33).
What are the key properties of N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 436.48 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58026451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).