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

C18H25ClN2O — CID 18988173

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCCc1cccc2c1CCN(C1CN3CCC1CC3)C2=O.Cl
InChIInChI=1S/C18H24N2O.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;/h3-5,14,17H,2,6-12H2,1H3;1H
InChIKeyZJFANWDAEQTGJT-UHFFFAOYSA-N
MW320.86 g/mol
LogP2.76
Rot. Bonds2

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

2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride (PubChem CID 18988173) has the molecular formula C18H25ClN2O and a molecular weight of 320.86 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride
PubChem CID18988173
Molecular FormulaC18H25ClN2O
Molecular Weight320.86 g/mol
Exact Mass320.17
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCCc1cccc2c1CCN(C1CN3CCC1CC3)C2=O.Cl
InChIInChI=1S/C18H24N2O.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;/h3-5,14,17H,2,6-12H2,1H3;1H
InChIKeyZJFANWDAEQTGJT-UHFFFAOYSA-N
XLogP2.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 52.76
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)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride (CID 18988173) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride is CCc1cccc2c1CCN(C1CN3CCC1CC3)C2=O.Cl.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride?
The InChIKey is ZJFANWDAEQTGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O.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;/h3-5,14,17H,2,6-12H2,1H3;1H.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride?
2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride has a molecular weight of 320.86 g/mol, XLogP of 2.76, 2 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)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 18988173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).