Potassium Cation → 2-(5-(1,5-Dimethyl-1H-pyrazol-3-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl Acetate

HRID 1119016Notes

Reaction equation

HRID 1119016 reaction equation
[Br:1][c:2]1[cH:3][c:4]([NH:10][c:11]2[n:12][n:13]([CH3:17])[c:14]([CH3:16])[cH:15]2)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1.[C:18]([CH3:19])(=[O:20])[O:21][CH2:22][c:23]1[c:24]([N:38]2[C:39](=[O:51])[c:40]3[n:41]([c:42]4[c:47]([cH:48]3)[CH2:46][CH2:45][CH2:44][CH2:43]4)[CH2:49][CH2:50]2)[cH:25][cH:26][cH:27][c:28]1[B:29]1[O:30][C:31]([CH3:32])([CH3:33])[C:34]([CH3:35])([CH3:36])[O:37]1.[CH3:61][C:62]#[N:63].[K+:57].[K+:58].[K+:59].[OH2:60].[P:52]([O-:53])([O-:54])([O-:55])=[O:56]>>[c:2]1(-[c:28]2[c:23]([CH2:22][O:21][C:18]([CH3:19])=[O:20])[c:24]([N:38]3[C:39](=[O:51])[c:40]4[n:41]([c:42]5[c:47]([cH:48]4)[CH2:46][CH2:45][CH2:44][CH2:43]5)[CH2:49][CH2:50]3)[cH:25][cH:26][cH:27]2)[cH:3][c:4]([NH:10][c:11]2[n:12][n:13]([CH3:17])[c:14]([CH3:16])[cH:15]2)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1

Participants

7

Reactant 6

HCID 813Potassium Cation3×HCID 962WaterHCID 1061PhosphateHCID 6342AcetonitrileHCID 580438772-(2-(Acetoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-oneHCID 666135055-Bromo-3-(1,5-dimethyl-1H-pyrazol-3-ylamino)-1-methylpyridin-2(1H)-one

Product 1

HCID 674682892-(5-(1,5-Dimethyl-1H-pyrazol-3-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl Acetate

Sources & evidence

ORD record
ord-130ddd82195345308a37c74ead574855
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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