2-(1-azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride

C18H23ClN2O — CID 18988190

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride
SMILESCc1cccc2c(=O)n(C3CN4CCC3CC4)cc(C)c12.Cl
InChIInChI=1S/C18H22N2O.ClH/c1-12-4-3-5-15-17(12)13(2)10-20(18(15)21)16-11-19-8-6-14(16)7-9-19;/h3-5,10,14,16H,6-9,11H2,1-2H3;1H
InChIKeyDBDOWPPVAQRPDK-UHFFFAOYSA-N
MW318.85 g/mol
LogP3.31
Rot. Bonds1

About 2-(1-azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride

2-(1-azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride (PubChem CID 18988190) has the molecular formula C18H23ClN2O and a molecular weight of 318.85 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride
PubChem CID18988190
Molecular FormulaC18H23ClN2O
Molecular Weight318.85 g/mol
Exact Mass318.15
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride
SMILESCc1cccc2c(=O)n(C3CN4CCC3CC4)cc(C)c12.Cl
InChIInChI=1S/C18H22N2O.ClH/c1-12-4-3-5-15-17(12)13(2)10-20(18(15)21)16-11-19-8-6-14(16)7-9-19;/h3-5,10,14,16H,6-9,11H2,1-2H3;1H
InChIKeyDBDOWPPVAQRPDK-UHFFFAOYSA-N
XLogP3.31
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1-azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride 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 2-(1-azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride (CID 18988190) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride is Cc1cccc2c(=O)n(C3CN4CCC3CC4)cc(C)c12.Cl.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride?
The InChIKey is DBDOWPPVAQRPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O.ClH/c1-12-4-3-5-15-17(12)13(2)10-20(18(15)21)16-11-19-8-6-14(16)7-9-19;/h3-5,10,14,16H,6-9,11H2,1-2H3;1H.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride?
2-(1-azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride has a molecular weight of 318.85 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 18988190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).