2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol

C27H36N2O4 — CID 89448763

IUPAC2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol
SMILESCCC1CN2CCc3cc(O)c(OC)cc3C2CC1C1NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C27H36N2O4/c1-5-16-15-29-9-7-18-10-23(30)24(31-2)13-19(18)22(29)12-20(16)27-21-14-26(33-4)25(32-3)11-17(21)6-8-28-27/h10-11,13-14,16,20,22,27-28,30H,5-9,12,15H2,1-4H3
InChIKeyWBHVYAWHHKMZFH-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.25
Rot. Bonds5

About 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol

2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol (PubChem CID 89448763) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol.

Molecular Properties

Compound Name2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol
PubChem CID89448763
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol
SMILESCCC1CN2CCc3cc(O)c(OC)cc3C2CC1C1NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C27H36N2O4/c1-5-16-15-29-9-7-18-10-23(30)24(31-2)13-19(18)22(29)12-20(16)27-21-14-26(33-4)25(32-3)11-17(21)6-8-28-27/h10-11,13-14,16,20,22,27-28,30H,5-9,12,15H2,1-4H3
InChIKeyWBHVYAWHHKMZFH-UHFFFAOYSA-N
XLogP4.25
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol with MolForge

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Related Compounds

(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
(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,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
(3R,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59668608
(2R)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59272857
(2S,3S)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59272845
(2S,3R,11bS)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol;(2R,3S,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 160727638
4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 130192592

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol?
The IUPAC name of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol (CID 89448763) is 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol.
What is the SMILES notation for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol?
The canonical SMILES for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol is CCC1CN2CCc3cc(O)c(OC)cc3C2CC1C1NCCc2cc(OC)c(OC)cc21.
What is the InChIKey of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol?
The InChIKey is WBHVYAWHHKMZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-5-16-15-29-9-7-18-10-23(30)24(31-2)13-19(18)22(29)12-20(16)27-21-14-26(33-4)25(32-3)11-17(21)6-8-28-27/h10-11,13-14,16,20,22,27-28,30H,5-9,12,15H2,1-4H3.
What are the key properties of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol?
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol has a molecular weight of 452.60 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol is sourced from PubChem (CID 89448763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).