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

C17H24Cl3N — CID 16719576

IUPAC(1R,2S,9aR)-1-(3,4-dichlorophenyl)-2-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride
SMILESCC[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C17H23Cl2N.ClH/c1-2-12-8-10-20-9-4-3-5-16(20)17(12)13-6-7-14(18)15(19)11-13;/h6-7,11-12,16-17H,2-5,8-10H2,1H3;1H/t12-,16+,17+;/m0./s1
InChIKeyHUUJMSFYDLFPNY-YGCKJKTASA-N
MW348.75 g/mol
LogP5.78
Rot. Bonds2

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

(1R,2S,9aR)-1-(3,4-dichlorophenyl)-2-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride (PubChem CID 16719576) has the molecular formula C17H24Cl3N and a molecular weight of 348.75 g/mol. Its IUPAC name is (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride.

Molecular Properties

Compound Name(1R,2S,9aR)-1-(3,4-dichlorophenyl)-2-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride
PubChem CID16719576
Molecular FormulaC17H24Cl3N
Molecular Weight348.75 g/mol
Exact Mass347.10
IUPAC Name(1R,2S,9aR)-1-(3,4-dichlorophenyl)-2-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride
SMILESCC[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C17H23Cl2N.ClH/c1-2-12-8-10-20-9-4-3-5-16(20)17(12)13-6-7-14(18)15(19)11-13;/h6-7,11-12,16-17H,2-5,8-10H2,1H3;1H/t12-,16+,17+;/m0./s1
InChIKeyHUUJMSFYDLFPNY-YGCKJKTASA-N
XLogP5.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.75
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride?
The IUPAC name of (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride (CID 16719576) is (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride.
What is the SMILES notation for (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride?
The canonical SMILES for (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride is CC[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride?
The InChIKey is HUUJMSFYDLFPNY-YGCKJKTASA-N. The full InChI is InChI=1S/C17H23Cl2N.ClH/c1-2-12-8-10-20-9-4-3-5-16(20)17(12)13-6-7-14(18)15(19)11-13;/h6-7,11-12,16-17H,2-5,8-10H2,1H3;1H/t12-,16+,17+;/m0./s1.
What are the key properties of (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride?
(1R,2S,9aR)-1-(3,4-dichlorophenyl)-2-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride has a molecular weight of 348.75 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9aR)-1-(3,4-dichlorophenyl)-2-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride is sourced from PubChem (CID 16719576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).