Acetic Acid → N,N-dimethyl-5-(2.5-dimethoxybenzyl)amino-6-diphenylmethyl-1-azabicyclo[2.2.2]octane2-carboxamide

HRID 182448

Reaction equation

HRID 182448 reaction equation
[CH2:64]1[O:65][CH2:66][CH2:67][CH2:68]1.[CH3:1][N:2]([C:3](=[O:4])[CH:5]1[N:6]2[CH:7]([CH:14]([c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[C:8](=[O:13])[CH:9]([CH2:10]1)[CH2:11][CH2:12]2)[CH3:27].[CH3:28][O:29][c:30]1[c:31]([CH2:32][NH2:33])[cH:34][c:35]([O:38][CH3:39])[cH:36][cH:37]1.[CH3:57][c:58]1[cH:59][cH:60][cH:61][cH:62][cH:63]1.[CH3:69][C:70](=[O:71])[OH:72].[Na+:56].[O:40]=[S:41](=[O:42])([OH:43])[CH2:44][C:45]12[CH2:46][CH2:47][CH:48]([C:49]1([CH3:50])[CH3:51])[CH2:52][C:53]2=[O:54].[OH-:55].[OH2:73]>>[CH3:1][N:2]([C:3](=[O:4])[CH:5]1[N:6]2[CH:7]([CH:14]([c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[CH:8]([NH:33][CH2:32][c:31]3[c:30]([O:29][CH3:28])[cH:37][cH:36][c:35]([O:38][CH3:39])[cH:34]3)[CH:9]([CH2:10]1)[CH2:11][CH2:12]2)[CH3:27]

Participants

10

Reactant 9

HCID 176Acetic AcidHCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 1140TolueneHCID 8028TetrahydrofuranHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 186522,5-DimethoxybenzenemethanamineHCID 541279916-benzhydryl-N,N-dimethyl-5-oxo-1-azabicyclo[2.2.2]octane-2-carboxamide

Product 1

HCID 22097567N,N-dimethyl-5-(2.5-dimethoxybenzyl)amino-6-diphenylmethyl-1-azabicyclo[2.2.2]octane2-carboxamide

Sources & evidence

ORD record
ord-2a12811ca88f4c6c8443385154fa116a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

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