Water → 7-(9'-cyclopentyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclopropane-1,7'-pyrimido[5,4-b][1,4]diazepine]-2'-ylamino)-N-(1-methyl-4-piperidyl)benzo[1,3]dioxole-4-carboxamide

HRID 205717Notes

Reaction equation

HRID 205717 reaction equation
[CH3:54][CH:55]([CH3:56])[CH2:57][CH:58]([OH:59])[CH3:60].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:13]([n:14]1)[N:12]([CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19]1)[CH2:11][C:8]1([C:7](=[O:20])[N:6]2[CH3:21])[CH2:9][CH2:10]1.[NH2:22][c:23]1[cH:24][cH:25][c:26]([C:32](=[O:33])[NH:34][CH:35]2[CH2:36][CH2:37][N:38]([CH3:41])[CH2:39][CH2:40]2)[c:27]2[c:28]1[O:29][CH2:30][O:31]2.[OH2:42].[c:43]1([CH3:44])[cH:45][cH:46][c:47]([S:48]([OH:49])(=[O:50])=[O:51])[cH:52][cH:53]1>>[c:2]1([NH:22][c:23]2[cH:24][cH:25][c:26]([C:32](=[O:33])[NH:34][CH:35]3[CH2:36][CH2:37][N:38]([CH3:41])[CH2:39][CH2:40]3)[c:27]3[c:28]2[O:29][CH2:30][O:31]3)[n:3][cH:4][c:5]2[c:13]([n:14]1)[N:12]([CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19]1)[CH2:11][C:8]1([C:7](=[O:20])[N:6]2[CH3:21])[CH2:9][CH2:10]1

Participants

6

Reactant 5

HCID 962WaterHCID 6101p-Toluenesulfonic acidHCID 79104-Methyl-2-PentanolHCID 579699392-chloro-9-cyclopentyl-8,9-dihydro-5-methylspiro[5H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropan]-6(7H)-oneHCID 686813937-amino-N-(1-methyl-4-piperidyl)benzo[1,3]dioxole-4-carboxamide

Product 1

HCID 686822177-(9'-cyclopentyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclopropane-1,7'-pyrimido[5,4-b][1,4]diazepine]-2'-ylamino)-N-(1-methyl-4-piperidyl)benzo[1,3]dioxole-4-carboxamide

Sources & evidence

ORD record
ord-6aefc922e8074e5e975f67573f5e916e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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