2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one

C19H22N2O2 — CID 59745891

IUPAC2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one
SMILESO=c1c2cccc3c2c(cn1[C@@H]1C[N+]2([O-])CCC1CC2)CCC3
InChIInChI=1S/C19H22N2O2/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-20(19)17-12-21(23)9-7-13(17)8-10-21/h2,4,6,11,13,17H,1,3,5,7-10,12H2/t13?,17-,21?/m1/s1
InChIKeyUJTMVWDDYCEVNT-WAPLAKNRSA-N
MW310.40 g/mol
LogP2.77
Rot. Bonds1

About 2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one

2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one (PubChem CID 59745891) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one
PubChem CID59745891
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one
SMILESO=c1c2cccc3c2c(cn1[C@@H]1C[N+]2([O-])CCC1CC2)CCC3
InChIInChI=1S/C19H22N2O2/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-20(19)17-12-21(23)9-7-13(17)8-10-21/h2,4,6,11,13,17H,1,3,5,7-10,12H2/t13?,17-,21?/m1/s1
InChIKeyUJTMVWDDYCEVNT-WAPLAKNRSA-N
XLogP2.77
TPSA45.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Palonosetron
CID 6337614
Palonosetron Hydrochloride
CID 6918303
Palonosetron, (3aR)-
CID 148211
RS 42358-197
CID 148209
2-(1-Azabicyclo[2.2.2]octan-3-yl)-5-methylisoquinolin-1-one;hydrochloride
CID 18988167
2-(1-Azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 18988173
2-(1-Azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride
CID 18988190
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one
CID 19769699
6-(1-Azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride
CID 19769710
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one;hydrochloride
CID 45261034
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 45264715
(3aR)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
CID 45264970

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one?
The IUPAC name of 2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one (CID 59745891) is 2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for 2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one?
The canonical SMILES for 2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one is O=c1c2cccc3c2c(cn1[C@@H]1C[N+]2([O-])CCC1CC2)CCC3.
What is the InChIKey of 2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one?
The InChIKey is UJTMVWDDYCEVNT-WAPLAKNRSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-20(19)17-12-21(23)9-7-13(17)8-10-21/h2,4,6,11,13,17H,1,3,5,7-10,12H2/t13?,17-,21?/m1/s1.
What are the key properties of 2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one?
2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one has a molecular weight of 310.40 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 59745891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).