(3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride

C19H25ClN2O — CID 46782679

IUPAC(3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
SMILESCl.[2H]C1([2H])N2CCC(CC2)[C@]1([2H])N1C[C@H]2CCCc3cccc(c32)C1=O
InChIInChI=1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17-;/m1./s1/i12D2,17D;
InChIKeyOLDRWYVIKMSFFB-QAQMFHQESA-N
MW335.89 g/mol
LogP3.08
Rot. Bonds1

About (3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride

(3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride (PubChem CID 46782679) has the molecular formula C19H25ClN2O and a molecular weight of 335.89 g/mol. Its IUPAC name is (3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name(3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
PubChem CID46782679
Molecular FormulaC19H25ClN2O
Molecular Weight335.89 g/mol
Exact Mass335.18
IUPAC Name(3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
SMILESCl.[2H]C1([2H])N2CCC(CC2)[C@]1([2H])N1C[C@H]2CCCc3cccc(c32)C1=O
InChIInChI=1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17-;/m1./s1/i12D2,17D;
InChIKeyOLDRWYVIKMSFFB-QAQMFHQESA-N
XLogP3.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.89
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride with MolForge

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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
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
1,2,3,8,9,9a-hexahydro-7H-benzo[de]-1,7-naphthyridin-7-one
CID 25143886

Frequently Asked Questions

What is the IUPAC name of (3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride?
The IUPAC name of (3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride (CID 46782679) is (3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride.
What is the SMILES notation for (3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride?
The canonical SMILES for (3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride is Cl.[2H]C1([2H])N2CCC(CC2)[C@]1([2H])N1C[C@H]2CCCc3cccc(c32)C1=O.
What is the InChIKey of (3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride?
The InChIKey is OLDRWYVIKMSFFB-QAQMFHQESA-N. The full InChI is InChI=1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17-;/m1./s1/i12D2,17D;.
What are the key properties of (3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride?
(3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride has a molecular weight of 335.89 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 46782679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).