Bicarbonate Ion → 5-[[4-[4-(2-Methoxy-4-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

HRID 293517Notes

Reaction equation

HRID 293517 reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5]([N:8]2[CH2:9][CH2:10][N:11]([CH2:14][c:15]3[cH:16][c:17]4[c:22]([n:23][cH:24]3)[N:21]3[CH:20]([C:19](=[O:29])[NH:18]4)[CH2:28][CH2:27][CH2:26][CH2:25]3)[CH2:12][CH2:13]2)[cH:6][cH:7]1.[C:41](=[O:42])([OH:43])[O-:44].[CH3:30][O:31][c:32]1[n:33][cH:34][cH:35][c:36]([B:38]([OH:39])[OH:40])[cH:37]1.[Na+:45].[O:46]1[CH2:47][CH2:48][O:49][CH2:50][CH2:51]1>>[c:2]1(-[c:36]2[cH:35][cH:34][n:33][c:32]([O:31][CH3:30])[cH:37]2)[cH:3][cH:4][c:5]([N:8]2[CH2:9][CH2:10][N:11]([CH2:14][c:15]3[cH:16][c:17]4[c:22]([n:23][cH:24]3)[N:21]3[CH:20]([C:19](=[O:29])[NH:18]4)[CH2:28][CH2:27][CH2:26][CH2:25]3)[CH2:12][CH2:13]2)[cH:6][cH:7]1

Participants

6

Reactant 5

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 312751,4-DioxaneHCID 23546919(2-Methoxypyridin-4-yl)boronic acidHCID 767605525-[[4-(4-Bromophenyl)piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

Product 1

HCID 767605415-[[4-[4-(2-Methoxy-4-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

Sources & evidence

ORD record
ord-a35736a39ed04ebeb3fba77c6e4b0a45
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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