1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide → 6-{4-[3-(3-Hydroxy-isoxazol-5-yl)-propionyl]-piperazin-1-yl}-N-(3-iodo-4-methyl-phenyl)-nicotinamide

HRID 2131608Notes

Reaction equation

HRID 2131608 reaction equation
[CH3:1][CH2:2][N:3]=[C:4]=[N:5][CH2:6][CH2:7][CH2:8][N:9]([CH3:10])[CH3:11].[CH3:46][O:47][C:48]([CH:49]1[CH2:50][CH2:51][CH:52]([C:53]([N:54]2[CH2:55][CH2:56][N:57]([c:58]3[cH:59][cH:60][c:61]([C:62](=[O:63])[NH:64][c:65]4[cH:66][cH:67][cH:68][c:69]([C:70]([CH3:71])([CH3:72])[CH3:73])[cH:74]4)[cH:75][n:76]3)[CH2:77][CH2:78]2)=[O:79])[CH2:80][CH2:81]1)=[O:82].[I:12][c:13]1[cH:14][c:15]([NH:20][C:21]([c:22]2[cH:23][n:24][c:25]([N:28]3[CH2:29][CH2:30][NH:31][CH2:32][CH2:33]3)[cH:26][cH:27]2)=[O:34])[cH:16][cH:17][c:18]1[CH3:19].[OH:35][c:36]1[n:37][o:38][c:39]([CH2:41][CH2:42][C:43](=[O:44])[OH:45])[cH:40]1>>[I:12][c:13]1[cH:14][c:15]([NH:20][C:21]([c:22]2[cH:23][n:24][c:25]([N:28]3[CH2:29][CH2:30][N:31]([C:43]([CH2:42][CH2:41][c:39]4[o:38][n:37][c:36]([OH:35])[cH:40]4)=[O:44])[CH2:32][CH2:33]3)[cH:26][cH:27]2)=[O:34])[cH:16][cH:17][c:18]1[CH3:19]

Participants

5

Reactant 4

HCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 59318071N-(3-Iodo-4-methyl-phenyl)-6-piperazin-1-yl-nicotinamideHCID 593180854-{4-[5-(3-tert-Butyl-phenylcarbamoyl)-pyridin-2-yl]-piperazine-1-carbonyl}-cyclohexanecarboxylic acid methyl esterHCID 1785253353-(3-Hydroxy-5-isoxazolyl)propanoic acid

Product 1

HCID 1784265686-{4-[3-(3-Hydroxy-isoxazol-5-yl)-propionyl]-piperazin-1-yl}-N-(3-iodo-4-methyl-phenyl)-nicotinamide

Sources & evidence

ORD record
ord-507c17383e3346dc9f9ea69c431ec079
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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