(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

C29H39BrN2O4 — CID 44523178

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
SMILESCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(OC)c2Br
InChIInChI=1S/C29H39BrN2O4/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/t17-,19-,23+,24-/m0/s1
InChIKeyZQTZIPBQZOIPEP-DKMQYJSJSA-N
MW559.55 g/mol
LogP5.71
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

(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 (PubChem CID 44523178) has the molecular formula C29H39BrN2O4 and a molecular weight of 559.55 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.

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
PubChem CID44523178
Molecular FormulaC29H39BrN2O4
Molecular Weight559.55 g/mol
Exact Mass558.21
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
SMILESCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(OC)c2Br
InChIInChI=1S/C29H39BrN2O4/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/t17-,19-,23+,24-/m0/s1
InChIKeyZQTZIPBQZOIPEP-DKMQYJSJSA-N
XLogP5.71
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 55.71
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 with MolForge

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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?
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 (CID 44523178) 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.
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?
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 is CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(OC)c2Br.
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?
The InChIKey is ZQTZIPBQZOIPEP-DKMQYJSJSA-N. The full InChI is InChI=1S/C29H39BrN2O4/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/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?
(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 has a molecular weight of 559.55 g/mol, XLogP of 5.71, 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 is sourced from PubChem (CID 44523178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).