(6S,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione

Base Information

Chemical Name:(6S,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
CAS No.:1018814-78-2
Molecular Formula:C₃₂H₃₀N₄O₄
Molecular Weight:534.615
Hs Code.:
DSSTox Substance ID:DTXSID901100460
ChEMBL ID:CHEMBL1774694

(6S,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione

Synonyms:SCHEMBL4601172;CHEMBL1774694;DTXSID901100460;(6S,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione;1018814-78-2

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Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of (6S,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione

Chemical Property:

XLogP3:4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:534.22670545
Heavy Atom Count:40
Complexity:973

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:C1CN(CC1N2CC(=O)N3C(C2=O)CC4=C(C3C5=CC6=C(C=C5)OCO6)NC7=CC=CC=C47)CC8=CC=CC=C8
Isomeric SMILES:C1CN(C[C@@H]1N2CC(=O)N3[C@@H](C2=O)CC4=C([C@@H]3C5=CC6=C(C=C5)OCO6)NC7=CC=CC=C47)CC8=CC=CC=C8

Technology Process of (6S,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione

There total 5 articles about (6S,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 60.0%

: 114715-39-8
(R)-1-benzyl-3-aminopyrrolidine

: 629652-40-0
(1S,3R)-1-benzo[1,3]dioxol-5-yl-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid methyl ester

: 1018814-78-2
(6S,12aR)-6-(benzo[d][1,3]dioxol-5-yl)-2-((R)-1-benzylpyrrolidin-3-yl)-2,3,6,7,12,12a-hexahydropyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione

Guidance literature:: With triethylamine; In methanol; Reflux;
DOI:10.1021/acschemneuro.7b00345

Reference yield: 48.0%

: 1018814-78-2
(6S,12aR)-6-(benzo[d][1,3]dioxol-5-yl)-2-((R)-1-benzylpyrrolidin-3-yl)-2,3,6,7,12,12a-hexahydropyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione

Guidance literature:

Reference yield:

: 120-57-0,30024-74-9
piperonal

: 1018814-78-2
(6S,12aR)-6-(benzo[d][1,3]dioxol-5-yl)-2-((R)-1-benzylpyrrolidin-3-yl)-2,3,6,7,12,12a-hexahydropyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione

Guidance literature:: Multi-step reaction with 3 steps

1: trifluoroacetic acid / dichloromethane / 0 - 20 °C / Molecular sieve

2: triethylamine / chloroform / -10 °C

3: ethanol / Microwave irradiation

With triethylamine; trifluoroacetic acid; In ethanol; dichloromethane; chloroform; 1: Pictet-Spengler cyclisation;
DOI:10.1021/jm1014617