Hydrochloric Acid → [3-[2-[4-[1-(2-Ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)phenyl]methanone

HRID 1230373Notes

Reaction equation

HRID 1230373 reaction equation
[CH2:21]([CH3:22])[O:23][CH2:24][CH2:25][n:26]1[c:27]([N:35]2[CH2:36][CH2:37][N:38]([CH2:42][CH2:43][C:44]3([c:49]4[cH:50][cH:51][cH:52][cH:53][cH:54]4)[CH2:45][NH:46][CH2:47][CH2:48]3)[CH2:39][CH2:40][CH2:41]2)[n:28][c:29]2[c:30]1[cH:31][cH:32][cH:33][cH:34]2.[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[OH:7])[cH:8][c:9](-[n:12]2[c:13]([S:17][CH3:18])[n:14][n:15][cH:16]2)[cH:10][cH:11]1.[CH3:66][N:67]([CH3:68])[CH2:69][CH2:70][CH2:71][N:72]=[C:73]=[N:74][CH2:75][CH3:76].[CH:77]([N:78]([CH:79]([CH3:80])[CH3:81])[CH2:82][CH3:83])([CH3:84])[CH3:85].[Cl:86][CH2:87][Cl:88].[ClH:19].[ClH:20].[OH2:55].[OH:56][n:57]1[c:58]2[cH:59][cH:60][cH:61][cH:62][c:63]2[n:64][n:65]1>>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:7])[N:46]2[CH2:45][C:44]([CH2:43][CH2:42][N:38]3[CH2:37][CH2:36][N:35]([c:27]4[n:26]([CH2:25][CH2:24][O:23][CH2:21][CH3:22])[c:30]5[c:29]([n:28]4)[cH:34][cH:33][cH:32][cH:31]5)[CH2:41][CH2:40][CH2:39]3)([c:49]3[cH:50][cH:51][cH:52][cH:53][cH:54]3)[CH2:48][CH2:47]2)[cH:8][c:9](-[n:12]2[c:13]([S:17][CH3:18])[n:14][n:15][cH:16]2)[cH:10][cH:11]1

Participants

9

Reactant 8

HCID 313Hydrochloric Acid2×HCID 962WaterHCID 6344DichloromethaneHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 184646773-(2-(4-(1-(2-ethoxyethyl)-1H-benzimidazol-2-yl)[1,4]diazepan-1-yl)ethyl)-3-phenylpyrrolidineHCID 184647022-Methoxy-5-(3-methylsulfanyl-[1,2,4]triazol-4-yl)-benzoic acid

Product 1

HCID 18464453[3-[2-[4-[1-(2-Ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)phenyl]methanone

Sources & evidence

ORD record
ord-5d2c28db562a42e19ed165f965b55fa0
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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