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

C20H32N2O2 — CID 146502958

IUPAC3-(2,2-dimethylpropyl)-2-methyl-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C1CN(C)C(CC(C)(C)C)CN1CC2
InChIInChI=1S/C20H32N2O2/c1-20(2,3)11-15-12-22-8-7-14-9-18(23-5)19(24-6)10-16(14)17(22)13-21(15)4/h9-10,15,17H,7-8,11-13H2,1-6H3/i5D3,6D3
InChIKeyFFQQPLXULFRCRI-SCPKHUGHSA-N
MW338.52 g/mol
LogP3.35
Rot. Bonds5

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

3-(2,2-dimethylpropyl)-2-methyl-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline (PubChem CID 146502958) has the molecular formula C20H32N2O2 and a molecular weight of 338.52 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-2-methyl-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-2-methyl-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
PubChem CID146502958
Molecular FormulaC20H32N2O2
Molecular Weight338.52 g/mol
Exact Mass338.28
IUPAC Name3-(2,2-dimethylpropyl)-2-methyl-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C1CN(C)C(CC(C)(C)C)CN1CC2
InChIInChI=1S/C20H32N2O2/c1-20(2,3)11-15-12-22-8-7-14-9-18(23-5)19(24-6)10-16(14)17(22)13-21(15)4/h9-10,15,17H,7-8,11-13H2,1-6H3/i5D3,6D3
InChIKeyFFQQPLXULFRCRI-SCPKHUGHSA-N
XLogP3.35
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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)-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
(3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 131635369
(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
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
[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 158191361
2,3,9,10-tetrakis(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731866
(3R,11bS)-3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 73442841
3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 54755448
3-(cyclobutylmethyl)-9-(3-fluoropropoxy)-10-methoxy-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 153375151

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-2-methyl-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The IUPAC name of 3-(2,2-dimethylpropyl)-2-methyl-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline (CID 146502958) is 3-(2,2-dimethylpropyl)-2-methyl-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-2-methyl-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The canonical SMILES for 3-(2,2-dimethylpropyl)-2-methyl-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline is [2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C1CN(C)C(CC(C)(C)C)CN1CC2.
What is the InChIKey of 3-(2,2-dimethylpropyl)-2-methyl-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The InChIKey is FFQQPLXULFRCRI-SCPKHUGHSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-20(2,3)11-15-12-22-8-7-14-9-18(23-5)19(24-6)10-16(14)17(22)13-21(15)4/h9-10,15,17H,7-8,11-13H2,1-6H3/i5D3,6D3.
What are the key properties of 3-(2,2-dimethylpropyl)-2-methyl-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
3-(2,2-dimethylpropyl)-2-methyl-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline has a molecular weight of 338.52 g/mol, XLogP of 3.35, 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)-2-methyl-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline is sourced from PubChem (CID 146502958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).