6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinolin-1-one

C30H39FN4O2 — CID 174651640

IUPAC6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinolin-1-one
SMILESCc1cc(F)c(NC2CC2)c(-c2ccc3c(=O)n(CC(C)(C)CO)cc(CN4CCN[C@@H](C)C4)c3c2)c1
InChIInChI=1S/C30H39FN4O2/c1-19-11-26(28(27(31)12-19)33-23-6-7-23)21-5-8-24-25(13-21)22(15-34-10-9-32-20(2)14-34)16-35(29(24)37)17-30(3,4)18-36/h5,8,11-13,16,20,23,32-33,36H,6-7,9-10,14-15,17-18H2,1-4H3/t20-/m0/s1
InChIKeyIVICPUZATZGZTN-FQEVSTJZSA-N
MW506.67 g/mol
LogP4.50
Rot. Bonds8

About 6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinolin-1-one

6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinolin-1-one (PubChem CID 174651640) has the molecular formula C30H39FN4O2 and a molecular weight of 506.67 g/mol. Its IUPAC name is 6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinolin-1-one
PubChem CID174651640
Molecular FormulaC30H39FN4O2
Molecular Weight506.67 g/mol
Exact Mass506.31
IUPAC Name6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinolin-1-one
SMILESCc1cc(F)c(NC2CC2)c(-c2ccc3c(=O)n(CC(C)(C)CO)cc(CN4CCN[C@@H](C)C4)c3c2)c1
InChIInChI=1S/C30H39FN4O2/c1-19-11-26(28(27(31)12-19)33-23-6-7-23)21-5-8-24-25(13-21)22(15-34-10-9-32-20(2)14-34)16-35(29(24)37)17-30(3,4)18-36/h5,8,11-13,16,20,23,32-33,36H,6-7,9-10,14-15,17-18H2,1-4H3/t20-/m0/s1
InChIKeyIVICPUZATZGZTN-FQEVSTJZSA-N
XLogP4.50
TPSA69.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]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 6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinolin-1-one?
The IUPAC name of 6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinolin-1-one (CID 174651640) is 6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinolin-1-one.
What is the SMILES notation for 6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinolin-1-one?
The canonical SMILES for 6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinolin-1-one is Cc1cc(F)c(NC2CC2)c(-c2ccc3c(=O)n(CC(C)(C)CO)cc(CN4CCN[C@@H](C)C4)c3c2)c1.
What is the InChIKey of 6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinolin-1-one?
The InChIKey is IVICPUZATZGZTN-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H39FN4O2/c1-19-11-26(28(27(31)12-19)33-23-6-7-23)21-5-8-24-25(13-21)22(15-34-10-9-32-20(2)14-34)16-35(29(24)37)17-30(3,4)18-36/h5,8,11-13,16,20,23,32-33,36H,6-7,9-10,14-15,17-18H2,1-4H3/t20-/m0/s1.
What are the key properties of 6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinolin-1-one?
6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinolin-1-one has a molecular weight of 506.67 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(cyclopropylamino)-3-fluoro-5-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinolin-1-one is sourced from PubChem (CID 174651640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).