Acetate → RN486

HRID 2140742Notes

Reaction equation

HRID 2140742 reaction equation
[CH3:25][n:26]1[c:27](=[O:55])[c:28]([NH:41][c:42]2[n:43][cH:44][c:45]([N:48]3[CH2:49][CH2:50][N:51]([CH3:54])[CH2:52][CH2:53]3)[cH:46][cH:47]2)[cH:29][c:30]([B:32]2[O:33][C:34]([CH3:35])([CH3:36])[C:37]([CH3:38])([CH3:39])[O:40]2)[cH:31]1.[Cl:1][c:2]1[c:3]([CH2:23][OH:24])[c:4](-[n:8]2[c:9](=[O:22])[c:10]3[c:11]([F:21])[cH:12][c:13]([CH:18]4[CH2:19][CH2:20]4)[cH:14][c:15]3[cH:16][cH:17]2)[cH:5][cH:6][cH:7]1.[K+:56].[K+:57].[O-:58][C:59]([O-:60])=[O:61].[O-:63][C:64]([CH3:65])=[O:66].[O-:67][C:68]([CH3:69])=[O:70].[OH2:71].[Pd+2:62]>>[c:2]1(-[c:30]2[cH:29][c:28]([NH:41][c:42]3[n:43][cH:44][c:45]([N:48]4[CH2:49][CH2:50][N:51]([CH3:54])[CH2:52][CH2:53]4)[cH:46][cH:47]3)[c:27](=[O:55])[n:26]([CH3:25])[cH:31]2)[c:3]([CH2:23][OH:24])[c:4](-[n:8]2[c:9](=[O:22])[c:10]3[c:11]([F:21])[cH:12][c:13]([CH:18]4[CH2:19][CH2:20]4)[cH:14][c:15]3[cH:16][cH:17]2)[cH:5][cH:6][cH:7]1

Participants

8

Reactant 7

HCID 175Acetate2×HCID 813Potassium Cation2×HCID 962WaterHCID 19660Carbonate IonHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 580437641-methyl-3-((5-(4-methylpiperazin-1-yl)pyridin-2-yl)amino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2(1H)-oneHCID 594737982-(3-chloro-2-(hydroxymethyl)phenyl)-6-cyclopropyl-8-fluoroisoquinolin-1(2H)-one

Product 1

HCID 46908026RN486

Sources & evidence

ORD record
ord-654998912caf4768b34f20af0174e3e5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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