Acetic Acid → tert-butyl [(3-{1-[(cyclopropylmethyl)amino]-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl}-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl)oxy]acetate

HRID 1564323Notes

Reaction equation

HRID 1564323 reaction equation
[Br:31][CH2:32][C:33](=[O:34])[O:35][C:36]([CH3:37])([CH3:38])[CH3:39].[C:40](=[O:41])([O-:42])[O-:43].[CH2:56]([N+:57]([CH2:58][CH2:59][CH2:60][CH3:61])([CH2:62][CH2:63][CH2:64][CH3:65])[CH2:66][CH2:67][CH2:68][CH3:69])[CH2:70][CH2:71][CH3:72].[CH3:46][C:47](=[O:48])[OH:49].[CH3:50][N:51]([CH3:52])[CH:53]=[O:54].[CH:1]1([CH2:4][NH:5][n:6]2[c:7](=[O:30])[c:8]([C:17]3=[N:18][S:19](=[O:28])(=[O:29])[c:20]4[c:21]([cH:23][cH:24][c:25]([OH:27])[cH:26]4)[NH:22]3)[c:9]([OH:16])[c:10]3[cH:11][cH:12][cH:13][cH:14][c:15]23)[CH2:2][CH2:3]1.[I-:55].[K+:44].[K+:45].[OH2:73]>>[CH:1]1([CH2:4][NH:5][n:6]2[c:7](=[O:30])[c:8]([C:17]3=[N:18][S:19](=[O:28])(=[O:29])[c:20]4[c:21]([cH:23][cH:24][c:25]([O:27][CH2:32][C:33](=[O:34])[O:35][C:36]([CH3:37])([CH3:38])[CH3:39])[cH:26]4)[NH:22]3)[c:9]([OH:16])[c:10]3[cH:11][cH:12][cH:13][cH:14][c:15]23)[CH2:2][CH2:3]1

Participants

10

Reactant 9

HCID 176Acetic AcidHCID 813Potassium Cation2×HCID 962WaterHCID 6228DimethylformamideHCID 16028TetrabutylammoniumHCID 19660Carbonate IonHCID 30165Iodide IonHCID 79177tert-Butyl bromoacetateHCID 136358401HCID 136358401, compound

Product 1

HCID 136358498tert-butyl [(3-{1-[(cyclopropylmethyl)amino]-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl}-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl)oxy]acetate

Sources & evidence

ORD record
ord-8fdb46c8077b4bae812b0907ec99fd21
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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