Acetate → 2-(4-tert-butoxycarbonylbenzyl)-6-[4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-ylamino]-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carboxylic Acid Methyl Ester

HRID 2326494Notes

Reaction equation

HRID 2326494 reaction equation
[CH3:1][c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1.[CH3:44][c:45]1[c:46](-[c:56]2[n:57][c:58]([NH2:62])[n:59][cH:60][cH:61]2)[c:47](-[c:50]2[cH:51][cH:52][cH:53][cH:54][cH:55]2)[n:48][o:49]1.[CH3:63][C:64]([CH3:65])([O-:66])[CH3:67].[CH3:8][O:9][C:10](=[O:11])[c:12]1[n:13]([CH2:30][c:31]2[cH:32][cH:33][c:34]([C:37](=[O:38])[O:39][C:40]([CH3:41])([CH3:42])[CH3:43])[cH:35][cH:36]2)[c:14](=[O:29])[c:15]2[cH:16][cH:17][c:18]([Br:28])[cH:19][c:20]2[c:21]1-[c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1.[Na+:68].[O-:70][C:71]([CH3:72])=[O:73].[O-:74][C:75]([CH3:76])=[O:77].[OH2:78].[Pd+2:69]>>[CH3:8][O:9][C:10](=[O:11])[c:12]1[n:13]([CH2:30][c:31]2[cH:32][cH:33][c:34]([C:37](=[O:38])[O:39][C:40]([CH3:41])([CH3:42])[CH3:43])[cH:35][cH:36]2)[c:14](=[O:29])[c:15]2[cH:16][cH:17][c:18]([NH:62][c:58]3[n:57][c:56](-[c:46]4[c:45]([CH3:44])[o:49][n:48][c:47]4-[c:50]4[cH:51][cH:52][cH:53][cH:54][cH:55]4)[cH:61][cH:60][n:59]3)[cH:19][c:20]2[c:21]1-[c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1

Participants

9

Reactant 8

HCID 175Acetate2×HCID 923Sodium ionHCID 962WaterHCID 1140TolueneHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 27457214-(5-Methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amineHCID 45749132-Methylpropan-2-olateHCID 691566226-bromo-2-(4-tert-butoxycarbonylbenzyl)-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carboxylic Acid Methyl Ester

Product 1

HCID 691562702-(4-tert-butoxycarbonylbenzyl)-6-[4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-ylamino]-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carboxylic Acid Methyl Ester

Sources & evidence

ORD record
ord-7e67c36aca5a4d339b7e7168c2e3bef7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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