2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one

C21H28N2O — CID 142101672

IUPAC2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one
SMILESCCc1cccc2c(=O)n(C3CCN4CCC3CC4)cc(CC)c12
InChIInChI=1S/C21H28N2O/c1-3-15-6-5-7-18-20(15)16(4-2)14-23(21(18)24)19-10-13-22-11-8-17(19)9-12-22/h5-7,14,17,19H,3-4,8-13H2,1-2H3
InChIKeyHWLHPTCPZCBFOP-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.78
Rot. Bonds3

About 2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one

2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one (PubChem CID 142101672) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one.

Molecular Properties

Compound Name2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one
PubChem CID142101672
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one
SMILESCCc1cccc2c(=O)n(C3CCN4CCC3CC4)cc(CC)c12
InChIInChI=1S/C21H28N2O/c1-3-15-6-5-7-18-20(15)16(4-2)14-23(21(18)24)19-10-13-22-11-8-17(19)9-12-22/h5-7,14,17,19H,3-4,8-13H2,1-2H3
InChIKeyHWLHPTCPZCBFOP-UHFFFAOYSA-N
XLogP3.78
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-4-phenylisoquinolin-1-one
CID 134913980
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-(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-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one
CID 15656870
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
4-ethyl-5-hydroxy-2-methylisoquinolin-1-one
CID 115063411
2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one
CID 59745891
N-(2-ethylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121623
1-(2-ethyl-6-methylphenyl)-4-(1-methylpiperidin-4-yl)piperidine
CID 59110945
1-ethylnaphthalene;methylcyclopropane
CID 142069670

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one?
The IUPAC name of 2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one (CID 142101672) is 2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one.
What is the SMILES notation for 2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one?
The canonical SMILES for 2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one is CCc1cccc2c(=O)n(C3CCN4CCC3CC4)cc(CC)c12.
What is the InChIKey of 2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one?
The InChIKey is HWLHPTCPZCBFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-3-15-6-5-7-18-20(15)16(4-2)14-23(21(18)24)19-10-13-22-11-8-17(19)9-12-22/h5-7,14,17,19H,3-4,8-13H2,1-2H3.
What are the key properties of 2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one?
2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one has a molecular weight of 324.47 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one is sourced from PubChem (CID 142101672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).