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

C17H21ClN2O — CID 18988167

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylisoquinolin-1-one;hydrochloride
SMILESCc1cccc2c(=O)n(C3CN4CCC3CC4)ccc12.Cl
InChIInChI=1S/C17H20N2O.ClH/c1-12-3-2-4-15-14(12)7-10-19(17(15)20)16-11-18-8-5-13(16)6-9-18;/h2-4,7,10,13,16H,5-6,8-9,11H2,1H3;1H
InChIKeyGHNZUSDRNXRSAP-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.00
Rot. Bonds1

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

2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylisoquinolin-1-one;hydrochloride (PubChem CID 18988167) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylisoquinolin-1-one;hydrochloride
PubChem CID18988167
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylisoquinolin-1-one;hydrochloride
SMILESCc1cccc2c(=O)n(C3CN4CCC3CC4)ccc12.Cl
InChIInChI=1S/C17H20N2O.ClH/c1-12-3-2-4-15-14(12)7-10-19(17(15)20)16-11-18-8-5-13(16)6-9-18;/h2-4,7,10,13,16H,5-6,8-9,11H2,1H3;1H
InChIKeyGHNZUSDRNXRSAP-UHFFFAOYSA-N
XLogP3.00
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylisoquinolin-1-one;hydrochloride?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylisoquinolin-1-one;hydrochloride (CID 18988167) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylisoquinolin-1-one;hydrochloride?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylisoquinolin-1-one;hydrochloride is Cc1cccc2c(=O)n(C3CN4CCC3CC4)ccc12.Cl.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylisoquinolin-1-one;hydrochloride?
The InChIKey is GHNZUSDRNXRSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O.ClH/c1-12-3-2-4-15-14(12)7-10-19(17(15)20)16-11-18-8-5-13(16)6-9-18;/h2-4,7,10,13,16H,5-6,8-9,11H2,1H3;1H.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylisoquinolin-1-one;hydrochloride?
2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylisoquinolin-1-one;hydrochloride has a molecular weight of 304.82 g/mol, XLogP of 3.00, 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)-5-methylisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 18988167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).