Potassium Cation → 2-(5-(1-(2-(tert-Butyldimethylsilyloxy)ethyl)-5-methyl-1H-pyrazol-3-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydro-pyrazino[1,2-a]indol-2(1H)-yl)benzyl acetate

HRID 662951Notes

Reaction equation

HRID 662951 reaction equation
[Br:1][c:2]1[cH:3][c:4]([NH:10][c:11]2[n:12][n:13]([CH2:17][CH2:18][O:19][Si:20]([CH3:21])([CH3:22])[C:23]([CH3:24])([CH3:25])[CH3:26])[c:14]([CH3:16])[cH:15]2)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1.[C:27]([CH3:28])(=[O:29])[O:30][CH2:31][c:32]1[c:33]([N:47]2[C:48](=[O:60])[c:49]3[n:50]([c:51]4[c:56]([cH:57]3)[CH2:55][CH2:54][CH2:53][CH2:52]4)[CH2:58][CH2:59]2)[cH:34][cH:35][cH:36][c:37]1[B:38]1[O:39][C:40]([CH3:41])([CH3:42])[C:43]([CH3:44])([CH3:45])[O:46]1.[CH3:70][C:71]#[N:72].[K+:66].[K+:67].[K+:68].[OH2:69].[P:61]([O-:62])([O-:63])([O-:64])=[O:65]>>[c:2]1(-[c:37]2[c:32]([CH2:31][O:30][C:27]([CH3:28])=[O:29])[c:33]([N:47]3[C:48](=[O:60])[c:49]4[n:50]([c:51]5[c:56]([cH:57]4)[CH2:55][CH2:54][CH2:53][CH2:52]5)[CH2:58][CH2:59]3)[cH:34][cH:35][cH:36]2)[cH:3][c:4]([NH:10][c:11]2[n:12][n:13]([CH2:17][CH2:18][O:19][Si:20]([CH3:21])([CH3:22])[C:23]([CH3:24])([CH3:25])[CH3:26])[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 866612355-Bromo-3-(1-(2-(tert-butyldimethylsilyloxy)ethyl)-5-methyl-1H-pyrazol-3-ylamino)-1-methylpyridin-2(1H)-one

Product 1

HCID 866612362-(5-(1-(2-(tert-Butyldimethylsilyloxy)ethyl)-5-methyl-1H-pyrazol-3-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydro-pyrazino[1,2-a]indol-2(1H)-yl)benzyl acetate

Sources & evidence

ORD record
ord-1ebe2633fb684ea4ac127d2518325dde
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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