3-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-2H-isoquinolin-1-one

C19H26N2O2 — CID 10313560

IUPAC3-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-2H-isoquinolin-1-one
SMILESCC(C)(CO)CN1CCC(c2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C19H26N2O2/c1-19(2,13-22)12-21-9-7-14(8-10-21)17-11-15-5-3-4-6-16(15)18(23)20-17/h3-6,11,14,22H,7-10,12-13H2,1-2H3,(H,20,23)
InChIKeyJQKXZSNEWNLBFY-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.73
Rot. Bonds4

About 3-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-2H-isoquinolin-1-one

3-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-2H-isoquinolin-1-one (PubChem CID 10313560) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-2H-isoquinolin-1-one
PubChem CID10313560
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name3-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-2H-isoquinolin-1-one
SMILESCC(C)(CO)CN1CCC(c2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C19H26N2O2/c1-19(2,13-22)12-21-9-7-14(8-10-21)17-11-15-5-3-4-6-16(15)18(23)20-17/h3-6,11,14,22H,7-10,12-13H2,1-2H3,(H,20,23)
InChIKeyJQKXZSNEWNLBFY-UHFFFAOYSA-N
XLogP2.73
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-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 3-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-2H-isoquinolin-1-one (CID 10313560) is 3-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-2H-isoquinolin-1-one is CC(C)(CO)CN1CCC(c2cc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 3-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-2H-isoquinolin-1-one?
The InChIKey is JQKXZSNEWNLBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-19(2,13-22)12-21-9-7-14(8-10-21)17-11-15-5-3-4-6-16(15)18(23)20-17/h3-6,11,14,22H,7-10,12-13H2,1-2H3,(H,20,23).
What are the key properties of 3-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-2H-isoquinolin-1-one?
3-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-2H-isoquinolin-1-one has a molecular weight of 314.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 10313560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).