Acetate → methyl 4-methyl-3-[7-(4-methylpiperazin-1-yl)-1-oxoisoquinolin-2(1H)-yl]benzoate

HRID 1204114Notes

Reaction equation

HRID 1204114 reaction equation
[C:101]([O-:102])(=[O:103])[CH3:104].[C:77](=[O:78])([O-:79])[O-:80].[C:96]([O-:97])(=[O:98])[CH3:99].[CH3:105][c:106]1[cH:107][cH:108][cH:109][cH:110][cH:111]1.[CH3:1][c:2]1[c:3](-[n:12]2[c:13](=[O:30])[c:14]3[cH:15][c:16]([O:22][S:23]([C:24]([F:25])([F:26])[F:27])(=[O:28])=[O:29])[cH:17][cH:18][c:19]3[cH:20][cH:21]2)[cH:4][c:5]([C:6](=[O:7])[O:8][CH3:9])[cH:10][cH:11]1.[CH3:83][N:84]1[CH2:85][CH2:86][NH:87][CH2:88][CH2:89]1.[CH3:90][CH2:91][O:92][C:93](=[O:94])[CH3:95].[Cs+:81].[Cs+:82].[Pd+2:100].[cH:31]1[cH:32][cH:33][c:34]([P:35]([c:36]2[cH:37][cH:38][c:39]3[c:40]([cH:41][cH:42][cH:43][cH:44]3)[c:45]2-[c:46]2[c:47]3[c:48]([cH:49][cH:50][cH:51][cH:52]3)[cH:53][cH:54][c:55]2[P:56]([c:57]2[cH:58][cH:59][cH:60][cH:61][cH:62]2)[c:63]2[cH:64][cH:65][cH:66][cH:67][cH:68]2)[c:69]2[cH:70][cH:71][cH:72][cH:73][cH:74]2)[cH:75][cH:76]1>>[CH3:1][c:2]1[c:3](-[n:12]2[c:13](=[O:30])[c:14]3[cH:15][c:16]([N:87]4[CH2:86][CH2:85][N:84]([CH3:83])[CH2:89][CH2:88]4)[cH:17][cH:18][c:19]3[cH:20][cH:21]2)[cH:4][c:5]([C:6](=[O:7])[O:8][CH3:9])[cH:10][cH:11]1

Participants

10

Reactant 9

HCID 175Acetate2×HCID 1140TolueneHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 531671-MethylpiperazineHCID 104967Cesium cation2×HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 634876Binap, (A+-)-HCID 86620854methyl 4-methyl-3-[1-oxo-7-{[(trifluoromethyl)sulfonyl]oxy} isoquinolin-2(1H)-yl]benzoate

Product 1

HCID 67018576methyl 4-methyl-3-[7-(4-methylpiperazin-1-yl)-1-oxoisoquinolin-2(1H)-yl]benzoate

Sources & evidence

ORD record
ord-c3c70b0f8e8949468b4262f4b7a7fbec
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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