(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;hydrochloride

C29H40BrClN2O4 — CID 44523177

IUPAC(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;hydrochloride
SMILESCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(OC)c2Br.Cl
InChIInChI=1S/C29H39BrN2O4.ClH/c1-6-17-16-32-10-8-18-13-25(33-2)26(34-3)14-21(18)24(32)12-19(17)11-23-22-15-27(35-4)29(36-5)28(30)20(22)7-9-31-23;/h13-15,17,19,23-24,31H,6-12,16H2,1-5H3;1H/t17-,19-,23+,24-;/m0./s1
InChIKeySFIRSFYWHHASOJ-VYBIRHQESA-N
MW596.01 g/mol
LogP6.13
Rot. Bonds7

About (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;hydrochloride

(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;hydrochloride (PubChem CID 44523177) has the molecular formula C29H40BrClN2O4 and a molecular weight of 596.01 g/mol. Its IUPAC name is (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;hydrochloride.

Molecular Properties

Compound Name(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;hydrochloride
PubChem CID44523177
Molecular FormulaC29H40BrClN2O4
Molecular Weight596.01 g/mol
Exact Mass594.19
IUPAC Name(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;hydrochloride
SMILESCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(OC)c2Br.Cl
InChIInChI=1S/C29H39BrN2O4.ClH/c1-6-17-16-32-10-8-18-13-25(33-2)26(34-3)14-21(18)24(32)12-19(17)11-23-22-15-27(35-4)29(36-5)28(30)20(22)7-9-31-23;/h13-15,17,19,23-24,31H,6-12,16H2,1-5H3;1H/t17-,19-,23+,24-;/m0./s1
InChIKeySFIRSFYWHHASOJ-VYBIRHQESA-N
XLogP6.13
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.01
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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;hydrochloride 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

CID 10219
CID 10219
CID 6603320
CID 6603320
CID 442195
CID 442195
CID 3068143
CID 3068143
CID 21022
CID 21022
CID 21127119
CID 21127119
CID 17558
CID 17558
CID 12302705
CID 12302705
CID 9426
CID 9426
CID 23615629
CID 23615629
CID 11865425
CID 11865425
CID 3246465
CID 3246465

Frequently Asked Questions

What is the IUPAC name of (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;hydrochloride?
The IUPAC name of (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;hydrochloride (CID 44523177) is (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;hydrochloride.
What is the SMILES notation for (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;hydrochloride?
The canonical SMILES for (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;hydrochloride is CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(OC)c2Br.Cl.
What is the InChIKey of (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;hydrochloride?
The InChIKey is SFIRSFYWHHASOJ-VYBIRHQESA-N. The full InChI is InChI=1S/C29H39BrN2O4.ClH/c1-6-17-16-32-10-8-18-13-25(33-2)26(34-3)14-21(18)24(32)12-19(17)11-23-22-15-27(35-4)29(36-5)28(30)20(22)7-9-31-23;/h13-15,17,19,23-24,31H,6-12,16H2,1-5H3;1H/t17-,19-,23+,24-;/m0./s1.
What are the key properties of (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;hydrochloride?
(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;hydrochloride has a molecular weight of 596.01 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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;hydrochloride is sourced from PubChem (CID 44523177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).