(2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium

C29H42N2O4+2 — CID 6971178

IUPAC(2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium
SMILESCC[C@@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/p+2/t18-,21+,24+,25+/m1/s1
InChIKeyAUVVAXYIELKVAI-LGHCQICFSA-P
MW482.67 g/mol
LogP2.50
Rot. Bonds7

About (2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium

(2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium (PubChem CID 6971178) has the molecular formula C29H42N2O4+2 and a molecular weight of 482.67 g/mol. Its IUPAC name is (2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name(2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium
PubChem CID6971178
Molecular FormulaC29H42N2O4+2
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name(2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium
SMILESCC[C@@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/p+2/t18-,21+,24+,25+/m1/s1
InChIKeyAUVVAXYIELKVAI-LGHCQICFSA-P
XLogP2.50
TPSA57.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium with MolForge

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Related Compounds

[3-[(1R)-1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azanium
CID 156672515
(3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene
CID 6974268
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl)methyl]-3-ethyl-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine chloride
CID 18722
(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one
CID 11869434
6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 78454606
(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
(13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
CID 6947036
2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile
CID 7157148
(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6921357
(1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6572752
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium?
The IUPAC name of (2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium (CID 6971178) is (2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium.
What is the SMILES notation for (2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium?
The canonical SMILES for (2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium is CC[C@@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(OC)cc21.
What is the InChIKey of (2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium?
The InChIKey is AUVVAXYIELKVAI-LGHCQICFSA-P. The full InChI is InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/p+2/t18-,21+,24+,25+/m1/s1.
What are the key properties of (2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium?
(2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium has a molecular weight of 482.67 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium is sourced from PubChem (CID 6971178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).