1-(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)-4-methylpentan-1-one

C22H21N3O — CID 58190949

IUPAC1-(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)-4-methylpentan-1-one
SMILESCC(C)CCC(=O)c1cccc2[nH]c(-c3cc4ccccc4cn3)nc12
InChIInChI=1S/C22H21N3O/c1-14(2)10-11-20(26)17-8-5-9-18-21(17)25-22(24-18)19-12-15-6-3-4-7-16(15)13-23-19/h3-9,12-14H,10-11H2,1-2H3,(H,24,25)
InChIKeyKWIPNQMGCGQSRP-UHFFFAOYSA-N
MW343.43 g/mol
LogP5.40
Rot. Bonds5

About 1-(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)-4-methylpentan-1-one

1-(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)-4-methylpentan-1-one (PubChem CID 58190949) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)-4-methylpentan-1-one
PubChem CID58190949
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name1-(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)-4-methylpentan-1-one
SMILESCC(C)CCC(=O)c1cccc2[nH]c(-c3cc4ccccc4cn3)nc12
InChIInChI=1S/C22H21N3O/c1-14(2)10-11-20(26)17-8-5-9-18-21(17)25-22(24-18)19-12-15-6-3-4-7-16(15)13-23-19/h3-9,12-14H,10-11H2,1-2H3,(H,24,25)
InChIKeyKWIPNQMGCGQSRP-UHFFFAOYSA-N
XLogP5.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)-4-methylpentan-1-one?
The IUPAC name of 1-(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)-4-methylpentan-1-one (CID 58190949) is 1-(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)-4-methylpentan-1-one.
What is the SMILES notation for 1-(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)-4-methylpentan-1-one?
The canonical SMILES for 1-(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)-4-methylpentan-1-one is CC(C)CCC(=O)c1cccc2[nH]c(-c3cc4ccccc4cn3)nc12.
What is the InChIKey of 1-(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)-4-methylpentan-1-one?
The InChIKey is KWIPNQMGCGQSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-14(2)10-11-20(26)17-8-5-9-18-21(17)25-22(24-18)19-12-15-6-3-4-7-16(15)13-23-19/h3-9,12-14H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 1-(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)-4-methylpentan-1-one?
1-(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)-4-methylpentan-1-one has a molecular weight of 343.43 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)-4-methylpentan-1-one is sourced from PubChem (CID 58190949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).