2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide

C24H24N6O2 — CID 155551741

IUPAC2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(CN3CCC(C(=O)Nc4cc5ccccc5cn4)CC3)nc12
InChIInChI=1S/C24H24N6O2/c25-23(31)18-6-3-7-19-22(18)28-21(27-19)14-30-10-8-15(9-11-30)24(32)29-20-12-16-4-1-2-5-17(16)13-26-20/h1-7,12-13,15H,8-11,14H2,(H2,25,31)(H,27,28)(H,26,29,32)
InChIKeyXRONFEOKSMLPJF-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.06
Rot. Bonds5

About 2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide

2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide (PubChem CID 155551741) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide
PubChem CID155551741
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(CN3CCC(C(=O)Nc4cc5ccccc5cn4)CC3)nc12
InChIInChI=1S/C24H24N6O2/c25-23(31)18-6-3-7-19-22(18)28-21(27-19)14-30-10-8-15(9-11-30)24(32)29-20-12-16-4-1-2-5-17(16)13-26-20/h1-7,12-13,15H,8-11,14H2,(H2,25,31)(H,27,28)(H,26,29,32)
InChIKeyXRONFEOKSMLPJF-UHFFFAOYSA-N
XLogP3.06
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide (CID 155551741) is 2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide is NC(=O)c1cccc2[nH]c(CN3CCC(C(=O)Nc4cc5ccccc5cn4)CC3)nc12.
What is the InChIKey of 2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is XRONFEOKSMLPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c25-23(31)18-6-3-7-19-22(18)28-21(27-19)14-30-10-8-15(9-11-30)24(32)29-20-12-16-4-1-2-5-17(16)13-26-20/h1-7,12-13,15H,8-11,14H2,(H2,25,31)(H,27,28)(H,26,29,32).
What are the key properties of 2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide?
2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 428.50 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(isoquinolin-3-ylcarbamoyl)piperidin-1-yl]methyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 155551741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).