N-(2-methyl-3H-benzimidazol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

C22H22N4O2 — CID 71701856

IUPACN-(2-methyl-3H-benzimidazol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1nc2ccc(NC(=O)c3cn(CC(C)C)c(=O)c4ccccc34)cc2[nH]1
InChIInChI=1S/C22H22N4O2/c1-13(2)11-26-12-18(16-6-4-5-7-17(16)22(26)28)21(27)25-15-8-9-19-20(10-15)24-14(3)23-19/h4-10,12-13H,11H2,1-3H3,(H,23,24)(H,25,27)
InChIKeyDMGOPGICTQNJEZ-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.09
Rot. Bonds4

About N-(2-methyl-3H-benzimidazol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

N-(2-methyl-3H-benzimidazol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 71701856) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-(2-methyl-3H-benzimidazol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-3H-benzimidazol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID71701856
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-(2-methyl-3H-benzimidazol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1nc2ccc(NC(=O)c3cn(CC(C)C)c(=O)c4ccccc34)cc2[nH]1
InChIInChI=1S/C22H22N4O2/c1-13(2)11-26-12-18(16-6-4-5-7-17(16)22(26)28)21(27)25-15-8-9-19-20(10-15)24-14(3)23-19/h4-10,12-13H,11H2,1-3H3,(H,23,24)(H,25,27)
InChIKeyDMGOPGICTQNJEZ-UHFFFAOYSA-N
XLogP4.09
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3H-benzimidazol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(2-methyl-3H-benzimidazol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide (CID 71701856) is N-(2-methyl-3H-benzimidazol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2-methyl-3H-benzimidazol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(2-methyl-3H-benzimidazol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide is Cc1nc2ccc(NC(=O)c3cn(CC(C)C)c(=O)c4ccccc34)cc2[nH]1.
What is the InChIKey of N-(2-methyl-3H-benzimidazol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is DMGOPGICTQNJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-13(2)11-26-12-18(16-6-4-5-7-17(16)22(26)28)21(27)25-15-8-9-19-20(10-15)24-14(3)23-19/h4-10,12-13H,11H2,1-3H3,(H,23,24)(H,25,27).
What are the key properties of N-(2-methyl-3H-benzimidazol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
N-(2-methyl-3H-benzimidazol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3H-benzimidazol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 71701856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).