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

HRID 684513Notes

Reaction equation

HRID 684513 reaction equation
[C:103]([O-:104])(=[O:105])[CH3:106].[C:79](=[O:80])([O-:81])[O-:82].[C:98]([O-:99])(=[O:100])[CH3:101].[CH3:107][c:108]1[cH:109][cH:110][cH:111][cH:112][cH:113]1.[CH3:85][N:86]1[CH2:87][CH2:88][NH:89][CH2:90][CH2:91]1.[CH3:92][CH2:93][O:94][C:95](=[O:96])[CH3:97].[Cs+:83].[Cs+:84].[F:1][C:2]([F:3])([F:4])[S:5]([O:6][c:7]1[cH:8][cH:9][c:10]2[cH:11][cH:12][n:13](-[c:18]3[c:19]([CH3:30])[cH:20][cH:21][c:22]([C:24](=[O:25])[NH:26][CH:27]4[CH2:28][CH2:29]4)[cH:23]3)[c:14](=[O:17])[c:15]2[cH:16]1)(=[O:31])=[O:32].[Pd+2:102].[cH:33]1[cH:34][cH:35][c:36]([P:37]([c:38]2[cH:39][cH:40][c:41]3[c:42]([cH:43][cH:44][cH:45][cH:46]3)[c:47]2-[c:48]2[c:49]3[c:50]([cH:51][cH:52][cH:53][cH:54]3)[cH:55][cH:56][c:57]2[P:58]([c:59]2[cH:60][cH:61][cH:62][cH:63][cH:64]2)[c:65]2[cH:66][cH:67][cH:68][cH:69][cH:70]2)[c:71]2[cH:72][cH:73][cH:74][cH:75][cH:76]2)[cH:77][cH:78]1>>[c:7]1([N:89]2[CH2:88][CH2:87][N:86]([CH3:85])[CH2:91][CH2:90]2)[cH:8][cH:9][c:10]2[cH:11][cH:12][n:13](-[c:18]3[c:19]([CH3:30])[cH:20][cH:21][c:22]([C:24](=[O:25])[NH:26][CH:27]4[CH2:28][CH2:29]4)[cH:23]3)[c:14](=[O:17])[c:15]2[cH:16]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 866208532-{5-[(Cyclopropylamino)carbonyl]-2-methylphenyl}-1-oxo-1,2-dihydroisoquinolin-7-yl trifluoromethanesulfonate

Product 1

HCID 11654601N-cyclopropyl-4-methyl-3-[7-(4-methylpiperazin-1-yl)-1-oxoisoquinolin-2(1H)-yl]benzamide

Sources & evidence

ORD record
ord-e18e0f4437f34882aa31b7c09ab50de5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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