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-methylsulfonyl-1,2,4-triazol-4-yl)phenyl]methanone

HRID 2311087Notes

Reaction equation

HRID 2311087 reaction equation
[CH2:23]([CH3:24])[O:25][CH2:26][CH2:27][n:28]1[c:29]([N:37]2[CH2:38][CH2:39][N:40]([CH2:44][CH2:45][C:46]3([c:51]4[cH:52][cH:53][cH:54][cH:55][cH:56]4)[CH2:47][NH:48][CH2:49][CH2:50]3)[CH2:41][CH2:42][CH2:43]2)[n:30][c:31]2[c:32]1[cH:33][cH:34][cH:35][cH:36]2.[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[n:6][n:7][cH:8][n:9]1-[c:10]1[cH:11][cH:12][c:13]([O:19][CH3:20])[c:14]([C:15](=[O:16])[OH:17])[cH:18]1.[CH3:68][N:69]([CH3:70])[CH2:71][CH2:72][CH2:73][N:74]=[C:75]=[N:76][CH2:77][CH3:78].[CH3:91][OH:92].[CH:79]([N:80]([CH:81]([CH3:82])[CH3:83])[CH2:84][CH3:85])([CH3:86])[CH3:87].[Cl:88][CH2:89][Cl:90].[ClH:21].[ClH:22].[OH2:57].[OH:58][n:59]1[c:60]2[cH:61][cH:62][cH:63][cH:64][c:65]2[n:66][n:67]1>>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[n:6][n:7][cH:8][n:9]1-[c:10]1[cH:11][cH:12][c:13]([O:19][CH3:20])[c:14]([C:15](=[O:17])[N:48]2[CH2:47][C:46]([CH2:45][CH2:44][N:40]3[CH2:39][CH2:38][N:37]([c:29]4[n:28]([CH2:27][CH2:26][O:25][CH2:23][CH3:24])[c:32]5[c:31]([n:30]4)[cH:36][cH:35][cH:34][cH:33]5)[CH2:43][CH2:42][CH2:41]3)([c:51]3[cH:52][cH:53][cH:54][cH:55][cH:56]3)[CH2:50][CH2:49]2)[cH:18]1

Participants

10

Reactant 9

HCID 313Hydrochloric Acid2×HCID 887MethanolHCID 962WaterHCID 6344DichloromethaneHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 184644745-(3-Methanesulfonyl-[1,2,4]triazol-4-yl)-2-methoxy-benzoic acidHCID 184646773-(2-(4-(1-(2-ethoxyethyl)-1H-benzimidazol-2-yl)[1,4]diazepan-1-yl)ethyl)-3-phenylpyrrolidine

Product 1

HCID 18464920[3-[2-[4-[1-(2-Ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(3-methylsulfonyl-1,2,4-triazol-4-yl)phenyl]methanone

Sources & evidence

ORD record
ord-ead40c88aefd48bc8b37dd64dcb9edb5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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