2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-4-phenylisoquinolin-1-one

C24H26N2O — CID 134913980

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-4-phenylisoquinolin-1-one
SMILESCCc1cccc2c(=O)n(C3CN4CCC3CC4)cc(-c3ccccc3)c12
InChIInChI=1S/C24H26N2O/c1-2-17-9-6-10-20-23(17)21(18-7-4-3-5-8-18)15-26(24(20)27)22-16-25-13-11-19(22)12-14-25/h3-10,15,19,22H,2,11-14,16H2,1H3
InChIKeyLMNLNDXCHGWXMG-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.50
Rot. Bonds3

About 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-4-phenylisoquinolin-1-one

2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-4-phenylisoquinolin-1-one (PubChem CID 134913980) has the molecular formula C24H26N2O and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-4-phenylisoquinolin-1-one
PubChem CID134913980
Molecular FormulaC24H26N2O
Molecular Weight358.49 g/mol
Exact Mass358.20
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-4-phenylisoquinolin-1-one
SMILESCCc1cccc2c(=O)n(C3CN4CCC3CC4)cc(-c3ccccc3)c12
InChIInChI=1S/C24H26N2O/c1-2-17-9-6-10-20-23(17)21(18-7-4-3-5-8-18)15-26(24(20)27)22-16-25-13-11-19(22)12-14-25/h3-10,15,19,22H,2,11-14,16H2,1H3
InChIKeyLMNLNDXCHGWXMG-UHFFFAOYSA-N
XLogP4.50
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one
CID 134913438
2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one
CID 15656877
2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one
CID 142101672
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one
CID 15656872
2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethylisoquinolin-1-one;hydrochloride
CID 18988189
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one
CID 15656870
2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1H-pyrazol-5-one;dihydrochloride
CID 67461908
6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one
CID 90744300
6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one
CID 134913548
2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylpyrido[4,3-b]indol-1-one;hydrochloride
CID 19778092
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione
CID 18645244
7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride
CID 67900843

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-4-phenylisoquinolin-1-one?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-4-phenylisoquinolin-1-one (CID 134913980) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-4-phenylisoquinolin-1-one is CCc1cccc2c(=O)n(C3CN4CCC3CC4)cc(-c3ccccc3)c12.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-4-phenylisoquinolin-1-one?
The InChIKey is LMNLNDXCHGWXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O/c1-2-17-9-6-10-20-23(17)21(18-7-4-3-5-8-18)15-26(24(20)27)22-16-25-13-11-19(22)12-14-25/h3-10,15,19,22H,2,11-14,16H2,1H3.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-4-phenylisoquinolin-1-one?
2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-4-phenylisoquinolin-1-one has a molecular weight of 358.49 g/mol, XLogP of 4.50, 3 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-ethyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 134913980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).