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

C17H23ClN2O — CID 45264715

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCc1cccc2c1CCN([C@@H]1CN3CCC1CC3)C2=O.Cl
InChIInChI=1S/C17H22N2O.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;/h2-4,13,16H,5-11H2,1H3;1H/t16-;/m1./s1
InChIKeyOYNNAFIXQNCMOT-PKLMIRHRSA-N
MW306.84 g/mol
LogP2.51
Rot. Bonds1

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

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride (PubChem CID 45264715) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride
PubChem CID45264715
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCc1cccc2c1CCN([C@@H]1CN3CCC1CC3)C2=O.Cl
InChIInChI=1S/C17H22N2O.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;/h2-4,13,16H,5-11H2,1H3;1H/t16-;/m1./s1
InChIKeyOYNNAFIXQNCMOT-PKLMIRHRSA-N
XLogP2.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride with MolForge

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Related Compounds

Palonosetron
CID 6337614
Palonosetron Hydrochloride
CID 6918303
Palonosetron, (3aR)-
CID 148211
RS 42358-197
CID 148209
2-(1-Azabicyclo[2.2.2]octan-3-yl)-5-methylisoquinolin-1-one;hydrochloride
CID 18988167
2-(1-Azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 18988173
2-(1-Azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride
CID 18988190
6-(1-Azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride
CID 19769710
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one;hydrochloride
CID 45261034
(3aR)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
CID 45264970
1,2,3,8,9,9a-hexahydro-7H-benzo[de]-1,7-naphthyridin-7-one
CID 25143886
2-Benzoyl-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one
CID 3104910

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride (CID 45264715) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride is Cc1cccc2c1CCN([C@@H]1CN3CCC1CC3)C2=O.Cl.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride?
The InChIKey is OYNNAFIXQNCMOT-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H22N2O.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;/h2-4,13,16H,5-11H2,1H3;1H/t16-;/m1./s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride has a molecular weight of 306.84 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 45264715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).