Acetate → 2-(5-(6,7-Dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl Acetate

HRID 154380Notes

Reaction equation

HRID 154380 reaction equation
[C:20]([CH3:21])(=[O:22])[O:23][CH2:24][c:25]1[c:26]([N:40]2[C:41](=[O:53])[c:42]3[n:43]([c:44]4[c:49]([cH:50]3)[CH2:48][CH2:47][CH2:46][CH2:45]4)[CH2:51][CH2:52]2)[cH:27][cH:28][cH:29][c:30]1[B:31]1[O:32][C:33]([CH3:34])([CH3:35])[C:36]([CH3:37])([CH3:38])[O:39]1.[C:62]([O-:63])(=[O:64])[CH3:65].[CH3:67][C:68]#[N:69].[Cl:1][c:2]1[cH:3][c:4]([NH:10][c:11]2[n:12][n:13]3[c:14]([cH:19]2)[CH2:15][O:16][CH2:17][CH2:18]3)[c:5](=[O:9])[n:6]([CH3:8])[n:7]1.[K+:59].[K+:60].[K+:61].[Na+:66].[OH2:70].[P:54]([O-:55])([O-:56])([O-:57])=[O:58]>>[c:2]1(-[c:30]2[c:25]([CH2:24][O:23][C:20]([CH3:21])=[O:22])[c:26]([N:40]3[C:41](=[O:53])[c:42]4[n:43]([c:44]5[c:49]([cH:50]4)[CH2:48][CH2:47][CH2:46][CH2:45]5)[CH2:51][CH2:52]3)[cH:27][cH:28][cH:29]2)[cH:3][c:4]([NH:10][c:11]2[n:12][n:13]3[c:14]([cH:19]2)[CH2:15][O:16][CH2:17][CH2:18]3)[c:5](=[O:9])[n:6]([CH3:8])[n:7]1

Participants

9

Reactant 8

HCID 175AcetateHCID 813Potassium Cation3×HCID 923Sodium ionHCID 962WaterHCID 1061PhosphateHCID 6342AcetonitrileHCID 580437886-Chloro-4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methylpyridazin-3(2H)-oneHCID 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)-one

Product 1

HCID 580436882-(5-(6,7-Dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridazin-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-2f6174baf2024e6c8454c3e84ca4e990
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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