(3R,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(5,5,5-trifluoropentoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline

C24H37F3N2O2 — CID 142459489

IUPAC(3R,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(5,5,5-trifluoropentoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
SMILESCOc1cc2c(cc1OCCCCC(F)(F)F)CCN1C[C@@H](CC(C)(C)C)N(C)C[C@H]21
InChIInChI=1S/C24H37F3N2O2/c1-23(2,3)14-18-15-29-10-8-17-12-22(31-11-7-6-9-24(25,26)27)21(30-5)13-19(17)20(29)16-28(18)4/h12-13,18,20H,6-11,14-16H2,1-5H3/t18-,20-/m1/s1
InChIKeyLCICDLKGBXBEGT-UYAOXDASSA-N
MW442.57 g/mol
LogP5.46
Rot. Bonds7

About (3R,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(5,5,5-trifluoropentoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline

(3R,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(5,5,5-trifluoropentoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline (PubChem CID 142459489) has the molecular formula C24H37F3N2O2 and a molecular weight of 442.57 g/mol. Its IUPAC name is (3R,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(5,5,5-trifluoropentoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline.

Molecular Properties

Compound Name(3R,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(5,5,5-trifluoropentoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
PubChem CID142459489
Molecular FormulaC24H37F3N2O2
Molecular Weight442.57 g/mol
Exact Mass442.28
IUPAC Name(3R,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(5,5,5-trifluoropentoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
SMILESCOc1cc2c(cc1OCCCCC(F)(F)F)CCN1C[C@@H](CC(C)(C)C)N(C)C[C@H]21
InChIInChI=1S/C24H37F3N2O2/c1-23(2,3)14-18-15-29-10-8-17-12-22(31-11-7-6-9-24(25,26)27)21(30-5)13-19(17)20(29)16-28(18)4/h12-13,18,20H,6-11,14-16H2,1-5H3/t18-,20-/m1/s1
InChIKeyLCICDLKGBXBEGT-UYAOXDASSA-N
XLogP5.46
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(5,5,5-trifluoropentoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline with MolForge

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Related Compounds

3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 166104166
10-methoxy-2-methyl-3-(2-methylpropyl)-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 146502938
9-(cyclobutylmethoxy)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 170447229
3-(2,2-dimethylpropyl)-2-methyl-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 146502958
3-(cyclobutylmethyl)-9-(3-fluoropropoxy)-10-methoxy-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 153375151
(2R,3R,11bR)-9-(3-chloro-3,3-difluoropropoxy)-3-(2,2-dimethylpropyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764269
3-(2,2-dimethylpropyl)-9-(3-fluoropropoxy)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648714
(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-(2-hydroxyethoxy)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764259
(11bS)-9-(cyclobutylmethoxy)-3-(cyclobutylmethyl)-10-methoxy-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 153375157
(3R)-9-(cyclobutylmethoxy)-3-(cyclobutylmethyl)-10-methoxy-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 162370528
(2R,3R,11bR)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171103835
9-(3-fluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171103940

Frequently Asked Questions

What is the IUPAC name of (3R,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(5,5,5-trifluoropentoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The IUPAC name of (3R,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(5,5,5-trifluoropentoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline (CID 142459489) is (3R,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(5,5,5-trifluoropentoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline.
What is the SMILES notation for (3R,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(5,5,5-trifluoropentoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The canonical SMILES for (3R,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(5,5,5-trifluoropentoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline is COc1cc2c(cc1OCCCCC(F)(F)F)CCN1C[C@@H](CC(C)(C)C)N(C)C[C@H]21.
What is the InChIKey of (3R,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(5,5,5-trifluoropentoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The InChIKey is LCICDLKGBXBEGT-UYAOXDASSA-N. The full InChI is InChI=1S/C24H37F3N2O2/c1-23(2,3)14-18-15-29-10-8-17-12-22(31-11-7-6-9-24(25,26)27)21(30-5)13-19(17)20(29)16-28(18)4/h12-13,18,20H,6-11,14-16H2,1-5H3/t18-,20-/m1/s1.
What are the key properties of (3R,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(5,5,5-trifluoropentoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
(3R,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(5,5,5-trifluoropentoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline has a molecular weight of 442.57 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(5,5,5-trifluoropentoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline is sourced from PubChem (CID 142459489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).