5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-isoquinolin-1-one

C22H25N3O — CID 71736447

IUPAC5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(CN4CCN(C)CC4)cc3)cc12
InChIInChI=1S/C22H25N3O/c1-16-4-3-5-19-20(16)14-21(23-22(19)26)18-8-6-17(7-9-18)15-25-12-10-24(2)11-13-25/h3-9,14H,10-13,15H2,1-2H3,(H,23,26)
InChIKeyRDAGLFLFHKNHGG-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.25
Rot. Bonds3

About 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-isoquinolin-1-one

5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-isoquinolin-1-one (PubChem CID 71736447) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-isoquinolin-1-one
PubChem CID71736447
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(CN4CCN(C)CC4)cc3)cc12
InChIInChI=1S/C22H25N3O/c1-16-4-3-5-19-20(16)14-21(23-22(19)26)18-8-6-17(7-9-18)15-25-12-10-24(2)11-13-25/h3-9,14H,10-13,15H2,1-2H3,(H,23,26)
InChIKeyRDAGLFLFHKNHGG-UHFFFAOYSA-N
XLogP3.25
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-isoquinolin-1-one (CID 71736447) is 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCN(C)CC4)cc3)cc12.
What is the InChIKey of 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-isoquinolin-1-one?
The InChIKey is RDAGLFLFHKNHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-16-4-3-5-19-20(16)14-21(23-22(19)26)18-8-6-17(7-9-18)15-25-12-10-24(2)11-13-25/h3-9,14H,10-13,15H2,1-2H3,(H,23,26).
What are the key properties of 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-isoquinolin-1-one?
5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-isoquinolin-1-one has a molecular weight of 347.46 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 71736447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).