Acetic Acid → N6-(1-Methyl-4-piperidylmethyl)-4-(3-chloro-4-(((cyclopropylamino)carbonyl)amino)phenoxy)-7-methoxy-6-quinolinecarboxamide

HRID 2134303Notes

Reaction equation

HRID 2134303 reaction equation
[C:52](=[O:53])([OH:54])[O-:55].[C:59]([BH3-:60])#[N:61].[CH2:57]=[O:58].[CH3:63][CH2:64][O:65][C:66](=[O:67])[CH3:68].[CH3:69][C:70](=[O:71])[OH:72].[Cl:8][c:9]1[cH:10][c:11]([O:12][c:13]2[cH:14][cH:15][n:16][c:17]3[cH:18][c:19]([O:40][CH3:41])[c:20]([C:23](=[O:24])[NH:25][CH2:26][CH:27]4[CH2:28][CH2:29][N:30]([C:33]([O:34][C:35]([CH3:36])([CH3:37])[CH3:38])=[O:39])[CH2:31][CH2:32]4)[cH:21][c:22]23)[cH:42][cH:43][c:44]1[NH:45][C:46](=[O:47])[NH:48][CH:49]1[CH2:50][CH2:51]1.[Na+:56].[Na+:62].[OH:1][C:2]([C:3]([F:4])([F:5])[F:6])=[O:7]>>[Cl:8][c:9]1[cH:10][c:11]([O:12][c:13]2[cH:14][cH:15][n:16][c:17]3[cH:18][c:19]([O:40][CH3:41])[c:20]([C:23](=[O:24])[NH:25][CH2:26][CH:27]4[CH2:28][CH2:29][N:30]([CH3:33])[CH2:31][CH2:32]4)[cH:21][c:22]23)[cH:42][cH:43][c:44]1[NH:45][C:46](=[O:47])[NH:48][CH:49]1[CH2:50][CH2:51]1

Participants

9

Reactant 8

HCID 176Acetic AcidHCID 712FormaldehydeHCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 6422Trifluoroacetic acidHCID 8857Ethyl AcetateHCID 498716Cyano-borohydrideHCID 22936930tert-Butyl 4-((((4-(3-chloro-4-(((cyclopropylamino)carbonyl)amino)phenoxy)-7-methoxy-6-quinolyl)carbonyl)amino)methyl)-1-piperidinecarboxylate

Product 1

HCID 58931341N6-(1-Methyl-4-piperidylmethyl)-4-(3-chloro-4-(((cyclopropylamino)carbonyl)amino)phenoxy)-7-methoxy-6-quinolinecarboxamide

Sources & evidence

ORD record
ord-33acf527236c4c729b2b85d69069a015
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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