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

C29H39ClN2O4 — CID 18722

IUPAC2-[(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
SMILESCCC1=C(CC2[NH2+]CCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)cc3CCN2C1.[Cl-]
InChIInChI=1S/C29H38N2O4.ClH/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;/h13-16,24-25,30H,6-12,17H2,1-5H3;1H
InChIKeyDHRVPMDKONQKAP-UHFFFAOYSA-N
MW515.09 g/mol
LogP0.99
Rot. Bonds7

About 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

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 (PubChem CID 18722) has the molecular formula C29H39ClN2O4 and a molecular weight of 515.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID18722
Molecular FormulaC29H39ClN2O4
Molecular Weight515.09 g/mol
Exact Mass514.26
IUPAC Name2-[(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
SMILESCCC1=C(CC2[NH2+]CCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)cc3CCN2C1.[Cl-]
InChIInChI=1S/C29H38N2O4.ClH/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;/h13-16,24-25,30H,6-12,17H2,1-5H3;1H
InChIKeyDHRVPMDKONQKAP-UHFFFAOYSA-N
XLogP0.99
TPSA56.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.09
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
CID 6712994
(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) ethanesulfonate
CID 145042706
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069
ethyl 2-amino-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine-3-carboxylate
CID 59687294
(13aR)-12-bromo-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 14138280
(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
(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 7059638
9,10-dimethoxy-2,3-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 175628428
(11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
CID 53231573
(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
CID 53231467
(13aS)-2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 139343003
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;hydrochloride
CID 18913474

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=C(CC2[NH2+]CCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)cc3CCN2C1.[Cl-].
What is the InChIKey of 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?
The InChIKey is DHRVPMDKONQKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4.ClH/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;/h13-16,24-25,30H,6-12,17H2,1-5H3;1H.
What are the key properties of 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?
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 has a molecular weight of 515.09 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).