9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride

C22H37ClN2O2 — CID 46212027

IUPAC9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride
SMILESCCCCCCCCN1CCN2CCc3cc(OC)c(OC)cc3C2C1.Cl
InChIInChI=1S/C22H36N2O2.ClH/c1-4-5-6-7-8-9-11-23-13-14-24-12-10-18-15-21(25-2)22(26-3)16-19(18)20(24)17-23;/h15-16,20H,4-14,17H2,1-3H3;1H
InChIKeyBYTSFSWSSZFHCS-UHFFFAOYSA-N
MW397.00 g/mol
LogP4.70
Rot. Bonds9

About 9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride

9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride (PubChem CID 46212027) has the molecular formula C22H37ClN2O2 and a molecular weight of 397.00 g/mol. Its IUPAC name is 9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride.

Molecular Properties

Compound Name9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride
PubChem CID46212027
Molecular FormulaC22H37ClN2O2
Molecular Weight397.00 g/mol
Exact Mass396.25
IUPAC Name9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride
SMILESCCCCCCCCN1CCN2CCc3cc(OC)c(OC)cc3C2C1.Cl
InChIInChI=1S/C22H36N2O2.ClH/c1-4-5-6-7-8-9-11-23-13-14-24-12-10-18-15-21(25-2)22(26-3)16-19(18)20(24)17-23;/h15-16,20H,4-14,17H2,1-3H3;1H
InChIKeyBYTSFSWSSZFHCS-UHFFFAOYSA-N
XLogP4.70
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.00
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride with MolForge

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Related Compounds

2-nonyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride
CID 46212023
10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 46853897
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;dihydrochloride
CID 53464027
1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11696400
9,10-dimethoxy-2,3-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 175628428
ethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride
CID 14798080
(4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 9169752
[(2R,11bS)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanamine
CID 71112848
(7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride
CID 13457914
(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
1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene
CID 102074325

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride?
The IUPAC name of 9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride (CID 46212027) is 9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride.
What is the SMILES notation for 9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride?
The canonical SMILES for 9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride is CCCCCCCCN1CCN2CCc3cc(OC)c(OC)cc3C2C1.Cl.
What is the InChIKey of 9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride?
The InChIKey is BYTSFSWSSZFHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2.ClH/c1-4-5-6-7-8-9-11-23-13-14-24-12-10-18-15-21(25-2)22(26-3)16-19(18)20(24)17-23;/h15-16,20H,4-14,17H2,1-3H3;1H.
What are the key properties of 9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride?
9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride has a molecular weight of 397.00 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride is sourced from PubChem (CID 46212027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).