(6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine

C18H25NO2 — CID 15839376

IUPAC(6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine
SMILESC=C1C[C@@H]2CCCCN2[C@H](c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C18H25NO2/c1-13-10-15-6-4-5-9-19(15)16(11-13)14-7-8-17(20-2)18(12-14)21-3/h7-8,12,15-16H,1,4-6,9-11H2,2-3H3/t15-,16-/m0/s1
InChIKeyAAMCZGFDDFEBNI-HOTGVXAUSA-N
MW287.40 g/mol
LogP3.95
Rot. Bonds3

About (6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine

(6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine (PubChem CID 15839376) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine.

Molecular Properties

Compound Name(6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine
PubChem CID15839376
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine
SMILESC=C1C[C@@H]2CCCCN2[C@H](c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C18H25NO2/c1-13-10-15-6-4-5-9-19(15)16(11-13)14-7-8-17(20-2)18(12-14)21-3/h7-8,12,15-16H,1,4-6,9-11H2,2-3H3/t15-,16-/m0/s1
InChIKeyAAMCZGFDDFEBNI-HOTGVXAUSA-N
XLogP3.95
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
CID 22709018
[(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 162877119
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
1-(2-chloroprop-2-enyl)-2-(3,4-dimethoxyphenyl)pyrrolidine
CID 134001152
1-(3,4-dimethoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 71301921
(6R,9aS)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 71178538
(6R)-2-(4-chloro-3-methylphenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 58727377
(3R,8aR)-3-(4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 59036125
2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 10294673
(4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione
CID 15839373
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
(2R,4aR,7aR)-2-(3,4-dimethoxyphenyl)-1-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 102517137

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine?
The IUPAC name of (6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine (CID 15839376) is (6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine.
What is the SMILES notation for (6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine?
The canonical SMILES for (6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine is C=C1C[C@@H]2CCCCN2[C@H](c2ccc(OC)c(OC)c2)C1.
What is the InChIKey of (6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine?
The InChIKey is AAMCZGFDDFEBNI-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25NO2/c1-13-10-15-6-4-5-9-19(15)16(11-13)14-7-8-17(20-2)18(12-14)21-3/h7-8,12,15-16H,1,4-6,9-11H2,2-3H3/t15-,16-/m0/s1.
What are the key properties of (6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine?
(6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine has a molecular weight of 287.40 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine is sourced from PubChem (CID 15839376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).