6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one

C19H25N3O — CID 68593098

IUPAC6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(NC3CCN(C4CCCCC4)C3)ccc12
InChIInChI=1S/C19H25N3O/c23-19-18-7-6-15(12-14(18)8-10-20-19)21-16-9-11-22(13-16)17-4-2-1-3-5-17/h6-8,10,12,16-17,21H,1-5,9,11,13H2,(H,20,23)
InChIKeyKIHBMXLPCMVZHW-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.35
Rot. Bonds3

About 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one

6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one (PubChem CID 68593098) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one
PubChem CID68593098
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(NC3CCN(C4CCCCC4)C3)ccc12
InChIInChI=1S/C19H25N3O/c23-19-18-7-6-15(12-14(18)8-10-20-19)21-16-9-11-22(13-16)17-4-2-1-3-5-17/h6-8,10,12,16-17,21H,1-5,9,11,13H2,(H,20,23)
InChIKeyKIHBMXLPCMVZHW-UHFFFAOYSA-N
XLogP3.35
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-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 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one?
The IUPAC name of 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one (CID 68593098) is 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(NC3CCN(C4CCCCC4)C3)ccc12.
What is the InChIKey of 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one?
The InChIKey is KIHBMXLPCMVZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c23-19-18-7-6-15(12-14(18)8-10-20-19)21-16-9-11-22(13-16)17-4-2-1-3-5-17/h6-8,10,12,16-17,21H,1-5,9,11,13H2,(H,20,23).
What are the key properties of 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one?
6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one has a molecular weight of 311.43 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 68593098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).