3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

C27H32N2O2 — CID 122204278

IUPAC3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCCC1CN2CCc3cc(OC)c(OC)cc3C2CC1Cc1nccc2ccccc12
InChIInChI=1S/C27H32N2O2/c1-4-18-17-29-12-10-20-15-26(30-2)27(31-3)16-23(20)25(29)14-21(18)13-24-22-8-6-5-7-19(22)9-11-28-24/h5-9,11,15-16,18,21,25H,4,10,12-14,17H2,1-3H3
InChIKeyNEPMNZHBAZOGFX-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.44
Rot. Bonds5

About 3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (PubChem CID 122204278) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

Molecular Properties

Compound Name3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
PubChem CID122204278
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCCC1CN2CCc3cc(OC)c(OC)cc3C2CC1Cc1nccc2ccccc12
InChIInChI=1S/C27H32N2O2/c1-4-18-17-29-12-10-20-15-26(30-2)27(31-3)16-23(20)25(29)14-21(18)13-24-22-8-6-5-7-19(22)9-11-28-24/h5-9,11,15-16,18,21,25H,4,10,12-14,17H2,1-3H3
InChIKeyNEPMNZHBAZOGFX-UHFFFAOYSA-N
XLogP5.44
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine with MolForge

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Related Compounds

(2R,3S,11bS)-2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 12069840
(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
(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 135489253
(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
(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;pentahydrate;hydrochloride
CID 68592139
2-[(1R)-1-[[(2R,3R)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine
CID 156672518
(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
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
benzyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71079843
[(1S)-1-[[(2S,3S,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone
CID 6352136
sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate
CID 71458904

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The IUPAC name of 3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (CID 122204278) is 3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.
What is the SMILES notation for 3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The canonical SMILES for 3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1Cc1nccc2ccccc12.
What is the InChIKey of 3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The InChIKey is NEPMNZHBAZOGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-4-18-17-29-12-10-20-15-26(30-2)27(31-3)16-23(20)25(29)14-21(18)13-24-22-8-6-5-7-19(22)9-11-28-24/h5-9,11,15-16,18,21,25H,4,10,12-14,17H2,1-3H3.
What are the key properties of 3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine has a molecular weight of 416.57 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is sourced from PubChem (CID 122204278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).