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

C21H31F3N2O2 — CID 146502938

IUPAC10-methoxy-2-methyl-3-(2-methylpropyl)-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)N(C)CC21
InChIInChI=1S/C21H31F3N2O2/c1-14(2)9-16-12-26-7-5-15-10-20(28-8-6-21(22,23)24)19(27-4)11-17(15)18(26)13-25(16)3/h10-11,14,16,18H,5-9,12-13H2,1-4H3
InChIKeyVTAOPLYMQRUKAD-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.29
Rot. Bonds6

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

10-methoxy-2-methyl-3-(2-methylpropyl)-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline (PubChem CID 146502938) has the molecular formula C21H31F3N2O2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 10-methoxy-2-methyl-3-(2-methylpropyl)-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline.

Molecular Properties

Compound Name10-methoxy-2-methyl-3-(2-methylpropyl)-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
PubChem CID146502938
Molecular FormulaC21H31F3N2O2
Molecular Weight400.49 g/mol
Exact Mass400.23
IUPAC Name10-methoxy-2-methyl-3-(2-methylpropyl)-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)N(C)CC21
InChIInChI=1S/C21H31F3N2O2/c1-14(2)9-16-12-26-7-5-15-10-20(28-8-6-21(22,23)24)19(27-4)11-17(15)18(26)13-25(16)3/h10-11,14,16,18H,5-9,12-13H2,1-4H3
InChIKeyVTAOPLYMQRUKAD-UHFFFAOYSA-N
XLogP4.29
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-methoxy-2-methyl-3-(2-methylpropyl)-9-(3,3,3-trifluoropropoxy)-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
(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
3-(cyclobutylmethyl)-9-(3-fluoropropoxy)-10-methoxy-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 153375151
(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
9-(cyclobutylmethoxy)-3-(2,2-dimethylpropyl)-10-methoxy-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 170447229
9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 74079718
(2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 23652609
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,3'R,11bR)-9-(3-fluoropropoxy)-10-methoxy-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]
CID 143575881
(3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane
CID 143391971
(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

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-2-methyl-3-(2-methylpropyl)-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The IUPAC name of 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) is 10-methoxy-2-methyl-3-(2-methylpropyl)-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline.
What is the SMILES notation for 10-methoxy-2-methyl-3-(2-methylpropyl)-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The canonical SMILES for 10-methoxy-2-methyl-3-(2-methylpropyl)-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)N(C)CC21.
What is the InChIKey of 10-methoxy-2-methyl-3-(2-methylpropyl)-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The InChIKey is VTAOPLYMQRUKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2O2/c1-14(2)9-16-12-26-7-5-15-10-20(28-8-6-21(22,23)24)19(27-4)11-17(15)18(26)13-25(16)3/h10-11,14,16,18H,5-9,12-13H2,1-4H3.
What are the key properties of 10-methoxy-2-methyl-3-(2-methylpropyl)-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
10-methoxy-2-methyl-3-(2-methylpropyl)-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline has a molecular weight of 400.49 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-2-methyl-3-(2-methylpropyl)-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline is sourced from PubChem (CID 146502938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).