Potassium Cation → 2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-9-{1-[2-(tetrahydro-pyran-2-yloxy)-ethyl]-azetidin-3-yl}-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene

HRID 1544416Notes

Reaction equation

HRID 1544416 reaction equation
[CH:1]([n:2]1[c:3](-[c:4]2[s:5][c:6]3[c:20]([n:21]2)-[c:19]2[c:10]([cH:11][c:12]([CH:13]4[CH2:14][N:15]([CH2:27][CH2:28][O:29][CH:30]5[O:31][CH2:32][CH2:33][CH2:34][CH2:35]5)[CH2:16]4)[cH:17][cH:18]2)[O:9][CH2:8][CH2:7]3)[n:22][cH:23][n:24]1)([CH3:25])[CH3:26].[I-:89].[K+:88].[NH:36]1[CH2:37][CH:38]([c:40]2[cH:41][cH:42][c:43]3[c:44]([cH:61]2)-[c:45]2[n:46][c:47](-[c:53]4[n:54]([CH:58]([CH3:59])[CH3:60])[n:55][cH:56][n:57]4)[s:48][c:49]2[CH2:50][CH2:51][O:52]3)[CH2:39]1.[NH:62]1[CH2:63][CH:64]([c:65]2[cH:66][cH:67][c:68]3[c:85]([cH:86]2)[O:84][CH2:83][CH2:82][c:81]2[c:69]-3[n:70][c:71](-[c:72]3[n:73]([CH:74]([CH3:75])[CH3:76])[n:77][cH:78][n:79]3)[s:80]2)[CH2:87]1>>[CH2:27]([CH2:28][O:29][CH:30]1[O:31][CH2:32][CH2:33][CH2:34][CH2:35]1)[N:36]1[CH2:37][CH:38]([c:40]2[cH:41][cH:42][c:43]3[c:44]([cH:61]2)-[c:45]2[n:46][c:47](-[c:53]4[n:54]([CH:58]([CH3:59])[CH3:60])[n:55][cH:56][n:57]4)[s:48][c:49]2[CH2:50][CH2:51][O:52]3)[CH2:39]1

Participants

6

Reactant 5

HCID 813Potassium CationHCID 30165Iodide IonHCID 582040768-Azetidin-3-yl-2-(2-isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azuleneHCID 582040952-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-8-{1-[2-(tetrahydro-pyran-2-yloxy)-ethyl]-azetidin-3-yl}-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azuleneHCID 670505299-azetidin-3-yl-2-(2-isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene

Product 1

HCID 582039862-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-9-{1-[2-(tetrahydro-pyran-2-yloxy)-ethyl]-azetidin-3-yl}-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene

Sources & evidence

ORD record
ord-a40b179c56004306af66d16981270264
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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