(1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride

C15H20Cl3NO — CID 16719457

IUPAC(1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride
SMILESCl.O[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2NO.ClH/c16-11-5-4-10(9-12(11)17)15-13-3-1-2-7-18(13)8-6-14(15)19;/h4-5,9,13-15,19H,1-3,6-8H2;1H/t13-,14+,15-;/m1./s1
InChIKeyURABJMZZEPRJEN-USAYTKQKSA-N
MW336.69 g/mol
LogP4.12
Rot. Bonds1

About (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride

(1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride (PubChem CID 16719457) has the molecular formula C15H20Cl3NO and a molecular weight of 336.69 g/mol. Its IUPAC name is (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride
PubChem CID16719457
Molecular FormulaC15H20Cl3NO
Molecular Weight336.69 g/mol
Exact Mass335.06
IUPAC Name(1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride
SMILESCl.O[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2NO.ClH/c16-11-5-4-10(9-12(11)17)15-13-3-1-2-7-18(13)8-6-14(15)19;/h4-5,9,13-15,19H,1-3,6-8H2;1H/t13-,14+,15-;/m1./s1
InChIKeyURABJMZZEPRJEN-USAYTKQKSA-N
XLogP4.12
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.69
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride with MolForge

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Related Compounds

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CID 16719669
(+/-)-threo-N-Benzyl-3'',4''-dichlororitalinol
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CID 16719456
(2R)-2-(3,4-dichlorophenyl)-2-[(2R)-piperidin-2-yl]ethanol;hydrochloride
CID 16719763
(1R,2R,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride
CID 16719987
[(1S,2R,6R,9Z)-9-[(3,4-dichlorophenyl)methylidene]-7-azatricyclo[4.3.1.03,7]decan-2-yl]methanol
CID 44305449
(2S,7R,9aR)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
CID 45260182
(2S,7R,9aR)-2-tert-butyl-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
CID 45264421
(1R,2R,9aR)-1-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride
CID 16719343
(2S,7R,9aR)-2-tert-butyl-7-(3-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
CID 45260132
4a-(3,4-dichlorophenyl)-3-methyloctahydro-2H-benzo[e][1,3]oxazine
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2-(3,4-Dichlorophenyl)-2-[(dimethylamino)methyl]cyclohexan-1-ol
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride?
The IUPAC name of (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride (CID 16719457) is (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride?
The canonical SMILES for (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride is Cl.O[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride?
The InChIKey is URABJMZZEPRJEN-USAYTKQKSA-N. The full InChI is InChI=1S/C15H19Cl2NO.ClH/c16-11-5-4-10(9-12(11)17)15-13-3-1-2-7-18(13)8-6-14(15)19;/h4-5,9,13-15,19H,1-3,6-8H2;1H/t13-,14+,15-;/m1./s1.
What are the key properties of (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride?
(1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride has a molecular weight of 336.69 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride is sourced from PubChem (CID 16719457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).