Hydrochloric Acid → HCID 178521261, compound

HRID 1118271Notes

Reaction equation

HRID 1118271 reaction equation
[C:67]([O:68][CH3:69])([CH3:70])([CH3:71])[CH3:72].[CH2:73]1[O:74][CH2:75][CH2:76][CH2:77]1.[CH3:64][C:65]#[N:66].[CH:1]1([C:7]2=[N:13][N:12]([CH2:14][C:15](=[O:16])[OH:17])[C:11](=[O:18])[N:10]([CH2:19][C:20](=[O:21])[CH:22]3[CH2:23][CH2:24][CH2:25][CH2:26]3)[c:9]3[c:8]2[cH:30][cH:29][cH:28][cH:27]3)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1.[CH:49]([N:50]([CH2:51][CH3:52])[CH:53]([CH3:54])[CH3:55])([CH3:56])[CH3:57].[ClH:48].[NH2:35][c:36]1[cH:37][c:38](-[c:42]2[nH:43][o:44][c:45](=[O:47])[n:46]2)[cH:39][cH:40][cH:41]1.[S:31]([Cl:32])([Cl:33])=[O:34].[cH:58]1[cH:59][cH:60][n:61][cH:62][cH:63]1>>[CH:1]1([C:7]2=[N:13][N:12]([CH2:14][C:15](=[O:16])[NH:35][c:36]3[cH:37][c:38](-[c:42]4[nH:43][o:44][c:45](=[O:47])[n:46]4)[cH:39][cH:40][cH:41]3)[C:11](=[O:18])[N:10]([CH2:19][C:20](=[O:21])[CH:22]3[CH2:23][CH2:24][CH2:25][CH2:26]3)[c:9]3[c:8]2[cH:30][cH:29][cH:28][cH:27]3)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1

Participants

10

Reactant 9

HCID 313Hydrochloric AcidHCID 1049PyridineHCID 6342AcetonitrileHCID 8028TetrahydrofuranHCID 15413tert-Butyl methyl etherHCID 24386Thionyl ChlorideHCID 81531DiisopropylethylamineHCID 16733315[5-Cyclohexyl-1-(2-cyclopentyl-2-oxo-ethyl)-2-oxo-1,2-dihydro-benzo[e][1,2,4]triazepin-3-yl]-acetic acidHCID 178507533HCID 178507533, compound

Product 1

HCID 178521261HCID 178521261, compound

Sources & evidence

ORD record
ord-188d186709b541e9886da5a6973d1309
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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