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

C18H23ClN2O — CID 45261034

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one;hydrochloride
SMILESCCc1cccc2c(=O)n([C@@H]3CN4CCC3CC4)ccc12.Cl
InChIInChI=1S/C18H22N2O.ClH/c1-2-13-4-3-5-16-15(13)8-11-20(18(16)21)17-12-19-9-6-14(17)7-10-19;/h3-5,8,11,14,17H,2,6-7,9-10,12H2,1H3;1H/t17-;/m1./s1
InChIKeyKOCSDLWXPBYYKD-UNTBIKODSA-N
MW318.85 g/mol
LogP3.25
Rot. Bonds2

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

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one;hydrochloride (PubChem CID 45261034) has the molecular formula C18H23ClN2O and a molecular weight of 318.85 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one;hydrochloride
PubChem CID45261034
Molecular FormulaC18H23ClN2O
Molecular Weight318.85 g/mol
Exact Mass318.15
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one;hydrochloride
SMILESCCc1cccc2c(=O)n([C@@H]3CN4CCC3CC4)ccc12.Cl
InChIInChI=1S/C18H22N2O.ClH/c1-2-13-4-3-5-16-15(13)8-11-20(18(16)21)17-12-19-9-6-14(17)7-10-19;/h3-5,8,11,14,17H,2,6-7,9-10,12H2,1H3;1H/t17-;/m1./s1
InChIKeyKOCSDLWXPBYYKD-UNTBIKODSA-N
XLogP3.25
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one;hydrochloride?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one;hydrochloride (CID 45261034) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one;hydrochloride?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one;hydrochloride is CCc1cccc2c(=O)n([C@@H]3CN4CCC3CC4)ccc12.Cl.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one;hydrochloride?
The InChIKey is KOCSDLWXPBYYKD-UNTBIKODSA-N. The full InChI is InChI=1S/C18H22N2O.ClH/c1-2-13-4-3-5-16-15(13)8-11-20(18(16)21)17-12-19-9-6-14(17)7-10-19;/h3-5,8,11,14,17H,2,6-7,9-10,12H2,1H3;1H/t17-;/m1./s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one;hydrochloride?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one;hydrochloride has a molecular weight of 318.85 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 45261034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).