(1S,9aR)-1-[(Z)-2-(3,4-dichlorophenyl)-2-phenylethenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C23H25Cl2N — CID 118717812

IUPAC(1S,9aR)-1-[(Z)-2-(3,4-dichlorophenyl)-2-phenylethenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESClc1ccc(/C(=C\[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2)cc1Cl
InChIInChI=1S/C23H25Cl2N/c24-21-12-11-18(16-22(21)25)20(17-7-2-1-3-8-17)15-19-9-6-14-26-13-5-4-10-23(19)26/h1-3,7-8,11-12,15-16,19,23H,4-6,9-10,13-14H2/b20-15-/t19-,23+/m0/s1
InChIKeyGAEIHWIGJSKZQX-PJVCRQMVSA-N
MW386.37 g/mol
LogP6.69
Rot. Bonds3

About (1S,9aR)-1-[(Z)-2-(3,4-dichlorophenyl)-2-phenylethenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

(1S,9aR)-1-[(Z)-2-(3,4-dichlorophenyl)-2-phenylethenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 118717812) has the molecular formula C23H25Cl2N and a molecular weight of 386.37 g/mol. Its IUPAC name is (1S,9aR)-1-[(Z)-2-(3,4-dichlorophenyl)-2-phenylethenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(1S,9aR)-1-[(Z)-2-(3,4-dichlorophenyl)-2-phenylethenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID118717812
Molecular FormulaC23H25Cl2N
Molecular Weight386.37 g/mol
Exact Mass385.14
IUPAC Name(1S,9aR)-1-[(Z)-2-(3,4-dichlorophenyl)-2-phenylethenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESClc1ccc(/C(=C\[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2)cc1Cl
InChIInChI=1S/C23H25Cl2N/c24-21-12-11-18(16-22(21)25)20(17-7-2-1-3-8-17)15-19-9-6-14-26-13-5-4-10-23(19)26/h1-3,7-8,11-12,15-16,19,23H,4-6,9-10,13-14H2/b20-15-/t19-,23+/m0/s1
InChIKeyGAEIHWIGJSKZQX-PJVCRQMVSA-N
XLogP6.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.37
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(3,4-Dichloro-phenyl)-ethyl]-octahydro-pyrido[1,2-a]pyrazine
CID 9926814
(6S,10bR)-6-(3,4-dichlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13646516
6-(3,4-Dichloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
CID 44384230
1-[2-(3,4-Dichloro-phenyl)-ethyl]-4-(3-phenyl-propyl)-piperazine
CID 401827
2,2'-Hexylene-bis(7,8-dichloro-1,2,3,4-tetrahydroisoquinoline)dihydrochloride
CID 20299671
2,2'-Butylene-bis(7,8-dichloro-1,2,3,4-tetrahydroisoquinoline)dihydrochloride
CID 20299685
1-((1-(3,4-Dichlorophenyl)cyclohexyl)methyl)piperidine
CID 53323761
(6S,10bS)-6-(3,4-dichlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13646512
(RR/SS)-2-[1-(3,4-dichlorophenyl)-3-methylbutyl]-1-methylpiperidine
CID 16102770
(1R,2S,9aR)-1-(3,4-dichlorophenyl)-2-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride
CID 16719576
(1R,2R,9aR)-1-(3,4-dichlorophenyl)-2-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride
CID 16719667
(1R,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride
CID 16719871

Frequently Asked Questions

What is the IUPAC name of (1S,9aR)-1-[(Z)-2-(3,4-dichlorophenyl)-2-phenylethenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (1S,9aR)-1-[(Z)-2-(3,4-dichlorophenyl)-2-phenylethenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 118717812) is (1S,9aR)-1-[(Z)-2-(3,4-dichlorophenyl)-2-phenylethenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (1S,9aR)-1-[(Z)-2-(3,4-dichlorophenyl)-2-phenylethenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (1S,9aR)-1-[(Z)-2-(3,4-dichlorophenyl)-2-phenylethenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is Clc1ccc(/C(=C\[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2)cc1Cl.
What is the InChIKey of (1S,9aR)-1-[(Z)-2-(3,4-dichlorophenyl)-2-phenylethenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is GAEIHWIGJSKZQX-PJVCRQMVSA-N. The full InChI is InChI=1S/C23H25Cl2N/c24-21-12-11-18(16-22(21)25)20(17-7-2-1-3-8-17)15-19-9-6-14-26-13-5-4-10-23(19)26/h1-3,7-8,11-12,15-16,19,23H,4-6,9-10,13-14H2/b20-15-/t19-,23+/m0/s1.
What are the key properties of (1S,9aR)-1-[(Z)-2-(3,4-dichlorophenyl)-2-phenylethenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(1S,9aR)-1-[(Z)-2-(3,4-dichlorophenyl)-2-phenylethenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 386.37 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9aR)-1-[(Z)-2-(3,4-dichlorophenyl)-2-phenylethenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 118717812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).