(2S,3R,11bS)-3-ethyl-6,9,10-trimethoxy-2-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

C29H40N2O4 — CID 21152582

IUPAC(2S,3R,11bS)-3-ethyl-6,9,10-trimethoxy-2-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCC[C@H]1CN2C(OC)Cc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2ccc(OC)cc21
InChIInChI=1S/C29H40N2O4/c1-6-18-17-31-26(24-16-28(34-4)27(33-3)13-21(24)14-29(31)35-5)12-20(18)11-25-23-15-22(32-2)8-7-19(23)9-10-30-25/h7-8,13,15-16,18,20,25-26,29-30H,6,9-12,14,17H2,1-5H3/t18-,20-,25+,26-,29?/m0/s1
InChIKeyDGCPEFMLNCUFBJ-FXGNNFOKSA-N
MW480.65 g/mol
LogP4.91
Rot. Bonds7

About (2S,3R,11bS)-3-ethyl-6,9,10-trimethoxy-2-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

(2S,3R,11bS)-3-ethyl-6,9,10-trimethoxy-2-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (PubChem CID 21152582) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is (2S,3R,11bS)-3-ethyl-6,9,10-trimethoxy-2-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

Molecular Properties

Compound Name(2S,3R,11bS)-3-ethyl-6,9,10-trimethoxy-2-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
PubChem CID21152582
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Name(2S,3R,11bS)-3-ethyl-6,9,10-trimethoxy-2-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCC[C@H]1CN2C(OC)Cc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2ccc(OC)cc21
InChIInChI=1S/C29H40N2O4/c1-6-18-17-31-26(24-16-28(34-4)27(33-3)13-21(24)14-29(31)35-5)12-20(18)11-25-23-15-22(32-2)8-7-19(23)9-10-30-25/h7-8,13,15-16,18,20,25-26,29-30H,6,9-12,14,17H2,1-5H3/t18-,20-,25+,26-,29?/m0/s1
InChIKeyDGCPEFMLNCUFBJ-FXGNNFOKSA-N
XLogP4.91
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R,11bS)-3-ethyl-6,9,10-trimethoxy-2-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[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

(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
(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
(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
(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
1-[(3-ethyl-9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 143435940
(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
(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
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride
CID 45481460
(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
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
1-(2-ethylcyclohexyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 106779224
1-[(2-bromo-5-methoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 14116524

Frequently Asked Questions

What is the IUPAC name of (2S,3R,11bS)-3-ethyl-6,9,10-trimethoxy-2-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The IUPAC name of (2S,3R,11bS)-3-ethyl-6,9,10-trimethoxy-2-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (CID 21152582) is (2S,3R,11bS)-3-ethyl-6,9,10-trimethoxy-2-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.
What is the SMILES notation for (2S,3R,11bS)-3-ethyl-6,9,10-trimethoxy-2-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The canonical SMILES for (2S,3R,11bS)-3-ethyl-6,9,10-trimethoxy-2-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is CC[C@H]1CN2C(OC)Cc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2ccc(OC)cc21.
What is the InChIKey of (2S,3R,11bS)-3-ethyl-6,9,10-trimethoxy-2-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The InChIKey is DGCPEFMLNCUFBJ-FXGNNFOKSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-6-18-17-31-26(24-16-28(34-4)27(33-3)13-21(24)14-29(31)35-5)12-20(18)11-25-23-15-22(32-2)8-7-19(23)9-10-30-25/h7-8,13,15-16,18,20,25-26,29-30H,6,9-12,14,17H2,1-5H3/t18-,20-,25+,26-,29?/m0/s1.
What are the key properties of (2S,3R,11bS)-3-ethyl-6,9,10-trimethoxy-2-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
(2S,3R,11bS)-3-ethyl-6,9,10-trimethoxy-2-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine has a molecular weight of 480.65 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,11bS)-3-ethyl-6,9,10-trimethoxy-2-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is sourced from PubChem (CID 21152582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).