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

C16H21ClN2O — CID 45264684

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCl.O=C1c2ccccc2CCN1C1CN2CCC1CC2
InChIInChI=1S/C16H20N2O.ClH/c19-16-14-4-2-1-3-12(14)7-10-18(16)15-11-17-8-5-13(15)6-9-17;/h1-4,13,15H,5-11H2;1H
InChIKeyXYVATMUVLUJQBH-UHFFFAOYSA-N
MW292.81 g/mol
LogP2.20
Rot. Bonds1

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

2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride (PubChem CID 45264684) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride
PubChem CID45264684
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCl.O=C1c2ccccc2CCN1C1CN2CCC1CC2
InChIInChI=1S/C16H20N2O.ClH/c19-16-14-4-2-1-3-12(14)7-10-18(16)15-11-17-8-5-13(15)6-9-17;/h1-4,13,15H,5-11H2;1H
InChIKeyXYVATMUVLUJQBH-UHFFFAOYSA-N
XLogP2.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride (CID 45264684) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride is Cl.O=C1c2ccccc2CCN1C1CN2CCC1CC2.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride?
The InChIKey is XYVATMUVLUJQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O.ClH/c19-16-14-4-2-1-3-12(14)7-10-18(16)15-11-17-8-5-13(15)6-9-17;/h1-4,13,15H,5-11H2;1H.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride?
2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride has a molecular weight of 292.81 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 45264684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).