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

C22H33F3N2O2 — CID 166104166

IUPAC3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
SMILESCOc1cc2c(cc1OCCC(F)(F)F)CCN1CC(CC(C)(C)C)N(C)CC21
InChIInChI=1S/C22H33F3N2O2/c1-21(2,3)12-16-13-27-8-6-15-10-20(29-9-7-22(23,24)25)19(28-5)11-17(15)18(27)14-26(16)4/h10-11,16,18H,6-9,12-14H2,1-5H3
InChIKeyYPTWAGMAMDGIOT-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.68
Rot. Bonds5

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

3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline (PubChem CID 166104166) has the molecular formula C22H33F3N2O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
PubChem CID166104166
Molecular FormulaC22H33F3N2O2
Molecular Weight414.51 g/mol
Exact Mass414.25
IUPAC Name3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
SMILESCOc1cc2c(cc1OCCC(F)(F)F)CCN1CC(CC(C)(C)C)N(C)CC21
InChIInChI=1S/C22H33F3N2O2/c1-21(2,3)12-16-13-27-8-6-15-10-20(29-9-7-22(23,24)25)19(28-5)11-17(15)18(27)14-26(16)4/h10-11,16,18H,6-9,12-14H2,1-5H3
InChIKeyYPTWAGMAMDGIOT-UHFFFAOYSA-N
XLogP4.68
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(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
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
(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-(cyclobutylmethyl)-9-(3-fluoropropoxy)-10-methoxy-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 153375151
(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
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)-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
3-(2,2-dimethylpropyl)-9-[(1-fluorocyclopropyl)methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 178176641

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The IUPAC name of 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) is 3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The canonical SMILES for 3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline is COc1cc2c(cc1OCCC(F)(F)F)CCN1CC(CC(C)(C)C)N(C)CC21.
What is the InChIKey of 3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The InChIKey is YPTWAGMAMDGIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2O2/c1-21(2,3)12-16-13-27-8-6-15-10-20(29-9-7-22(23,24)25)19(28-5)11-17(15)18(27)14-26(16)4/h10-11,16,18H,6-9,12-14H2,1-5H3.
What are the key properties of 3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline has a molecular weight of 414.51 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline is sourced from PubChem (CID 166104166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).