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

C16H19ClN2O — CID 45264985

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one;hydrochloride
SMILESCl.O=c1c2ccccc2ccn1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C16H18N2O.ClH/c19-16-14-4-2-1-3-12(14)7-10-18(16)15-11-17-8-5-13(15)6-9-17;/h1-4,7,10,13,15H,5-6,8-9,11H2;1H/t15-;/m1./s1
InChIKeyXSRDJXZQEKDKID-XFULWGLBSA-N
MW290.79 g/mol
LogP2.69
Rot. Bonds1

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

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one;hydrochloride (PubChem CID 45264985) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one;hydrochloride
PubChem CID45264985
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one;hydrochloride
SMILESCl.O=c1c2ccccc2ccn1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C16H18N2O.ClH/c19-16-14-4-2-1-3-12(14)7-10-18(16)15-11-17-8-5-13(15)6-9-17;/h1-4,7,10,13,15H,5-6,8-9,11H2;1H/t15-;/m1./s1
InChIKeyXSRDJXZQEKDKID-XFULWGLBSA-N
XLogP2.69
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 52.69
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]isoquinolin-1-one;hydrochloride?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one;hydrochloride (CID 45264985) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one;hydrochloride.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one;hydrochloride?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one;hydrochloride is Cl.O=c1c2ccccc2ccn1[C@@H]1CN2CCC1CC2.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one;hydrochloride?
The InChIKey is XSRDJXZQEKDKID-XFULWGLBSA-N. The full InChI is InChI=1S/C16H18N2O.ClH/c19-16-14-4-2-1-3-12(14)7-10-18(16)15-11-17-8-5-13(15)6-9-17;/h1-4,7,10,13,15H,5-6,8-9,11H2;1H/t15-;/m1./s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one;hydrochloride?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one;hydrochloride has a molecular weight of 290.79 g/mol, XLogP of 2.69, 1 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]isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 45264985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).