2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one

C18H22N2O — CID 15656872

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one
SMILESCCc1cccc2c(=O)n([C@@H]3CN4CCC3CC4)ccc12
InChIInChI=1S/C18H22N2O/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/h3-5,8,11,14,17H,2,6-7,9-10,12H2,1H3/t17-/m1/s1
InChIKeyUULCSCSYRRMQMM-QGZVFWFLSA-N
MW282.39 g/mol
LogP2.83
Rot. Bonds2

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one (PubChem CID 15656872) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one
PubChem CID15656872
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one
SMILESCCc1cccc2c(=O)n([C@@H]3CN4CCC3CC4)ccc12
InChIInChI=1S/C18H22N2O/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/h3-5,8,11,14,17H,2,6-7,9-10,12H2,1H3/t17-/m1/s1
InChIKeyUULCSCSYRRMQMM-QGZVFWFLSA-N
XLogP2.83
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.83
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]-5-ethylisoquinolin-1-one?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one (CID 15656872) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one is CCc1cccc2c(=O)n([C@@H]3CN4CCC3CC4)ccc12.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one?
The InChIKey is UULCSCSYRRMQMM-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22N2O/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/h3-5,8,11,14,17H,2,6-7,9-10,12H2,1H3/t17-/m1/s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one has a molecular weight of 282.39 g/mol, XLogP of 2.83, 2 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]-5-ethylisoquinolin-1-one is sourced from PubChem (CID 15656872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).