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

C17H23ClN2O2 — CID 18988186

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCOc1cccc2c1CCN(C1CN3CCC1CC3)C2=O.Cl
InChIInChI=1S/C17H22N2O2.ClH/c1-21-16-4-2-3-14-13(16)7-10-19(17(14)20)15-11-18-8-5-12(15)6-9-18;/h2-4,12,15H,5-11H2,1H3;1H
InChIKeyOBVDSKNUVLEKFM-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.21
Rot. Bonds2

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

2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxy-3,4-dihydroisoquinolin-1-one;hydrochloride (PubChem CID 18988186) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxy-3,4-dihydroisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
PubChem CID18988186
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCOc1cccc2c1CCN(C1CN3CCC1CC3)C2=O.Cl
InChIInChI=1S/C17H22N2O2.ClH/c1-21-16-4-2-3-14-13(16)7-10-19(17(14)20)15-11-18-8-5-12(15)6-9-18;/h2-4,12,15H,5-11H2,1H3;1H
InChIKeyOBVDSKNUVLEKFM-UHFFFAOYSA-N
XLogP2.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.21
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-methoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxy-3,4-dihydroisoquinolin-1-one;hydrochloride (CID 18988186) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxy-3,4-dihydroisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxy-3,4-dihydroisoquinolin-1-one;hydrochloride is COc1cccc2c1CCN(C1CN3CCC1CC3)C2=O.Cl.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
The InChIKey is OBVDSKNUVLEKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.ClH/c1-21-16-4-2-3-14-13(16)7-10-19(17(14)20)15-11-18-8-5-12(15)6-9-18;/h2-4,12,15H,5-11H2,1H3;1H.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxy-3,4-dihydroisoquinolin-1-one;hydrochloride has a molecular weight of 322.84 g/mol, XLogP of 2.21, 2 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-methoxy-3,4-dihydroisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 18988186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).