Sodium ion → 5-(1',2',3',4',5',6'-hexahydro-[2,4']bipyridinyl-6-yl)-2-phenoxymethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

HRID 213335Notes

Reaction equation

HRID 213335 reaction equation
[C:45](=[O:46])([O-:47])[O-:48].[C:8]([O:9][C:10](=[O:11])[N:15]1[CH2:16][CH2:17][CH:18]([c:21]2[n:22][c:23]([N:27]3[C:28](=[O:44])[c:29]4[n:30]([n:33][c:34]([CH2:36][O:37][c:38]5[cH:39][cH:40][cH:41][cH:42][cH:43]5)[cH:35]4)[CH2:31][CH2:32]3)[cH:24][cH:25][cH:26]2)[CH2:19][CH2:20]1)([CH3:12])([CH3:13])[CH3:14].[Cl:51][CH2:52][Cl:53].[Na+:49].[Na+:50].[OH2:54].[OH:1][C:2]([C:3]([F:4])([F:5])[F:6])=[O:7]>>[NH:15]1[CH2:16][CH2:17][CH:18]([c:21]2[n:22][c:23]([N:27]3[C:28](=[O:44])[c:29]4[n:30]([n:33][c:34]([CH2:36][O:37][c:38]5[cH:39][cH:40][cH:41][cH:42][cH:43]5)[cH:35]4)[CH2:31][CH2:32]3)[cH:24][cH:25][cH:26]2)[CH2:19][CH2:20]1

Participants

7

Reactant 6

HCID 923Sodium ion2×HCID 962WaterHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 19660Carbonate IonHCID 679916106-(4-oxo-2-phenoxymethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3',4',5',6'-tetrahydro-2'H-[2,4']bipyridinyl-1'-carboxylic acid tert-butyl ester

Product 1

HCID 679738875-(1',2',3',4',5',6'-hexahydro-[2,4']bipyridinyl-6-yl)-2-phenoxymethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

Sources & evidence

ORD record
ord-94a7b7c59da54897b04ef863aad12b9d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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