Acetic Acid → HCID 136128346, compound

HRID 1212216Notes

Reaction equation

HRID 1212216 reaction equation
[C:50]([O:51][BH-:52]([O:53][C:54](=[O:55])[CH3:56])[O:57][C:58](=[O:59])[CH3:60])(=[O:61])[CH3:62].[CH3:1][C:2]([CH2:3][CH:4]=[O:5])([CH3:6])[CH3:7].[CH3:43][CH2:44][N:45]([CH2:46][CH3:47])[CH2:48][CH3:49].[CH3:64][OH:65].[CH3:69][C:70](=[O:71])[OH:72].[CH3:9][n:10]1[n:11][cH:12][c:13]2[c:19]1[NH:18][c:17]1[c:16]([cH:23][cH:22][cH:21][cH:20]1)[N:15]([C:24](=[O:25])[c:26]1[cH:27][c:28]([CH3:42])[c:29]([O:32][CH2:33][CH2:34][CH2:35][CH:36]3[CH2:37][CH2:38][NH:39][CH2:40][CH2:41]3)[cH:30][cH:31]1)[CH2:14]2.[Cl:66][CH2:67][Cl:68].[ClH:8].[Na+:63]>>[CH3:1][C:2]([CH2:3][CH2:4][N:39]1[CH2:38][CH2:37][CH:36]([CH2:35][CH2:34][CH2:33][O:32][c:29]2[c:28]([CH3:42])[cH:27][c:26]([C:24]([N:15]3[CH2:14][c:13]4[cH:12][n:11][n:10]([CH3:9])[c:19]4[NH:18][c:17]4[c:16]3[cH:23][cH:22][cH:21][cH:20]4)=[O:25])[cH:31][cH:30]2)[CH2:41][CH2:40]1)([CH3:6])[CH3:7]

Participants

10

Reactant 9

HCID 176Acetic AcidHCID 313Hydrochloric AcidHCID 887MethanolHCID 923Sodium ionHCID 6344DichloromethaneHCID 8471TriethylamineHCID 763353,3-DimethylbutanalHCID 2724942TriacetoxyborohydrideHCID 136128437(1-Methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-piperidin-4-ylpropoxy)phenyl]methanone

Product 1

HCID 136128346HCID 136128346, compound

Sources & evidence

ORD record
ord-cdbbcd9d84534cd3b28062f51dc0a4c2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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