(3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine

C20H29NO2 — CID 56933725

IUPAC(3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine
SMILESC=C1C[C@@H]2c3cc(OC)c(OC)cc3CCN2C[C@H]1CC(C)C
InChIInChI=1S/C20H29NO2/c1-13(2)8-16-12-21-7-6-15-10-19(22-4)20(23-5)11-17(15)18(21)9-14(16)3/h10-11,13,16,18H,3,6-9,12H2,1-2,4-5H3/t16-,18-/m1/s1
InChIKeyOQPHYLUKVDLDOB-SJLPKXTDSA-N
MW315.46 g/mol
LogP4.23
Rot. Bonds4

About (3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine

(3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine (PubChem CID 56933725) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine.

Molecular Properties

Compound Name(3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine
PubChem CID56933725
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine
SMILESC=C1C[C@@H]2c3cc(OC)c(OC)cc3CCN2C[C@H]1CC(C)C
InChIInChI=1S/C20H29NO2/c1-13(2)8-16-12-21-7-6-15-10-19(22-4)20(23-5)11-17(15)18(21)9-14(16)3/h10-11,13,16,18H,3,6-9,12H2,1-2,4-5H3/t16-,18-/m1/s1
InChIKeyOQPHYLUKVDLDOB-SJLPKXTDSA-N
XLogP4.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 7059638
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;hydrochloride
CID 18913474
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;ethane
CID 143088515
(3R,11bS)-3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 73442841
(3S,11bS)-9-hydroxy-10-methoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 59272843
9-hydroxy-10-methoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 59272833
2-ethyl-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
CID 9345
(3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane
CID 143391971
[(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea
CID 99643481
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
(2S,3R,11bR)-9,10-dimethoxy-2,3-bis(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
CID 10643203
(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2-carboxylic acid
CID 118302028

Frequently Asked Questions

What is the IUPAC name of (3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine?
The IUPAC name of (3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine (CID 56933725) is (3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine.
What is the SMILES notation for (3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine?
The canonical SMILES for (3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine is C=C1C[C@@H]2c3cc(OC)c(OC)cc3CCN2C[C@H]1CC(C)C.
What is the InChIKey of (3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine?
The InChIKey is OQPHYLUKVDLDOB-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H29NO2/c1-13(2)8-16-12-21-7-6-15-10-19(22-4)20(23-5)11-17(15)18(21)9-14(16)3/h10-11,13,16,18H,3,6-9,12H2,1-2,4-5H3/t16-,18-/m1/s1.
What are the key properties of (3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine?
(3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine has a molecular weight of 315.46 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine is sourced from PubChem (CID 56933725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).