Acetate → 6-Chloro-2-{3-[4-(4-chloro-phenyl)-piperazin-1-yl]-phenyl}-3,3-dimethyl-1,2,3,4-tetrahydro-quinoline-8-carboxylic acid methyl ester

HRID 289796Notes

Reaction equation

HRID 289796 reaction equation
[C:25](=[O:26])([O-:27])[O-:28].[C:52]([O-:53])(=[O:54])[CH3:55].[C:57]([O-:58])(=[O:59])[CH3:60].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([Cl:24])[cH:8][c:9]2[c:14]1[NH:13][CH:12]([c:15]1[cH:16][c:17]([Br:21])[cH:18][cH:19][cH:20]1)[C:11]([CH3:22])([CH3:23])[CH2:10]2.[CH3:45][c:46]1[cH:47][cH:48][cH:49][cH:50][cH:51]1.[Cl:32][c:33]1[cH:34][cH:35][c:36]([N:39]2[CH2:40][CH2:41][NH:42][CH2:43][CH2:44]2)[cH:37][cH:38]1.[ClH:31].[Cs+:29].[Cs+:30].[Pd+2:56]>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([Cl:24])[cH:8][c:9]2[c:14]1[NH:13][CH:12]([c:15]1[cH:16][c:17]([N:42]3[CH2:41][CH2:40][N:39]([c:36]4[cH:35][cH:34][c:33]([Cl:32])[cH:38][cH:37]4)[CH2:44][CH2:43]3)[cH:18][cH:19][cH:20]1)[C:11]([CH3:22])([CH3:23])[CH2:10]2

Participants

9

Reactant 8

HCID 175Acetate2×HCID 313Hydrochloric AcidHCID 1140TolueneHCID 19660Carbonate IonHCID 974781-(4-Chlorophenyl)piperazineHCID 104967Cesium cation2×HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 674420582-(3-Bromo-phenyl)-6-chloro-3,3-dimethyl-1,2,3,4-tetrahydro-quinoline-8-carboxylic acid methyl ester

Product 1

HCID 674426056-Chloro-2-{3-[4-(4-chloro-phenyl)-piperazin-1-yl]-phenyl}-3,3-dimethyl-1,2,3,4-tetrahydro-quinoline-8-carboxylic acid methyl ester

Sources & evidence

ORD record
ord-cec7455f9e094d14bcd30e82319cf307
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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