(3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane

C20H33NO2 — CID 143391971

IUPAC(3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane
SMILESC.COc1cc2c(cc1OC)C1CC[C@@H](CC(C)C)CN1CC2
InChIInChI=1S/C19H29NO2.CH4/c1-13(2)9-14-5-6-17-16-11-19(22-4)18(21-3)10-15(16)7-8-20(17)12-14;/h10-11,13-14,17H,5-9,12H2,1-4H3;1H4/t14-,17?;/m0./s1
InChIKeyJIVXWTPSABQBIR-CDCITTPHSA-N
MW319.49 g/mol
LogP4.70
Rot. Bonds4

About (3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane

(3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane (PubChem CID 143391971) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is (3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane.

Molecular Properties

Compound Name(3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane
PubChem CID143391971
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name(3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane
SMILESC.COc1cc2c(cc1OC)C1CC[C@@H](CC(C)C)CN1CC2
InChIInChI=1S/C19H29NO2.CH4/c1-13(2)9-14-5-6-17-16-11-19(22-4)18(21-3)10-15(16)7-8-20(17)12-14;/h10-11,13-14,17H,5-9,12H2,1-4H3;1H4/t14-,17?;/m0./s1
InChIKeyJIVXWTPSABQBIR-CDCITTPHSA-N
XLogP4.70
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid
CID 142548385
9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 74079718
1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol
CID 178176648
(3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol
CID 143952205
(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 7059638
(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
(3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine
CID 56933725
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
(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
2-ethyl-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
CID 9345
9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 148765656

Frequently Asked Questions

What is the IUPAC name of (3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane?
The IUPAC name of (3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane (CID 143391971) is (3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane.
What is the SMILES notation for (3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane?
The canonical SMILES for (3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane is C.COc1cc2c(cc1OC)C1CC[C@@H](CC(C)C)CN1CC2.
What is the InChIKey of (3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane?
The InChIKey is JIVXWTPSABQBIR-CDCITTPHSA-N. The full InChI is InChI=1S/C19H29NO2.CH4/c1-13(2)9-14-5-6-17-16-11-19(22-4)18(21-3)10-15(16)7-8-20(17)12-14;/h10-11,13-14,17H,5-9,12H2,1-4H3;1H4/t14-,17?;/m0./s1.
What are the key properties of (3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane?
(3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane has a molecular weight of 319.49 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane is sourced from PubChem (CID 143391971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).