(2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol

C19H29NO3 — CID 14138225

IUPAC(2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol
SMILESCC[C@H]1C[C@H]2c3cc(OC)c(OC)c(O)c3CCN2C[C@@H]1CC
InChIInChI=1S/C19H29NO3/c1-5-12-9-16-15-10-17(22-3)19(23-4)18(21)14(15)7-8-20(16)11-13(12)6-2/h10,12-13,16,21H,5-9,11H2,1-4H3/t12-,13-,16-/m0/s1
InChIKeyXSVPAFFFUXUOEM-XEZPLFJOSA-N
MW319.44 g/mol
LogP3.76
Rot. Bonds4

About (2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol

(2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol (PubChem CID 14138225) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is (2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol.

Molecular Properties

Compound Name(2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol
PubChem CID14138225
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name(2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol
SMILESCC[C@H]1C[C@H]2c3cc(OC)c(OC)c(O)c3CCN2C[C@@H]1CC
InChIInChI=1S/C19H29NO3/c1-5-12-9-16-15-10-17(22-3)19(23-4)18(21)14(15)7-8-20(16)11-13(12)6-2/h10,12-13,16,21H,5-9,11H2,1-4H3/t12-,13-,16-/m0/s1
InChIKeyXSVPAFFFUXUOEM-XEZPLFJOSA-N
XLogP3.76
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol with MolForge

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Related Compounds

(2S,3R,11bS)-2-[[(1R)-5-bromo-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 44523178
(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 54239094
(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 15484574
(2R,3R,11bR)-8-chloro-10-methoxy-3-(2-methylpropyl)-9-propoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171429719
(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 10219
(2R,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 12069845
(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide
CID 45489168
sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate
CID 71458904
[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]methanol
CID 139254427
(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;heptahydrate;dihydrochloride
CID 71587290
(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;pentahydrate;hydrochloride
CID 68592139
2-[(1R)-1-[[(2R,3R)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine
CID 156672518

Frequently Asked Questions

What is the IUPAC name of (2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol?
The IUPAC name of (2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol (CID 14138225) is (2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol.
What is the SMILES notation for (2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol?
The canonical SMILES for (2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol is CC[C@H]1C[C@H]2c3cc(OC)c(OC)c(O)c3CCN2C[C@@H]1CC.
What is the InChIKey of (2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol?
The InChIKey is XSVPAFFFUXUOEM-XEZPLFJOSA-N. The full InChI is InChI=1S/C19H29NO3/c1-5-12-9-16-15-10-17(22-3)19(23-4)18(21)14(15)7-8-20(16)11-13(12)6-2/h10,12-13,16,21H,5-9,11H2,1-4H3/t12-,13-,16-/m0/s1.
What are the key properties of (2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol?
(2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol has a molecular weight of 319.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol is sourced from PubChem (CID 14138225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).