1-Butanol → 4-(5-amino-6-(1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazin-2-yl)-N-ethyl-N,2-dimethylbenzenesulfonamide

HRID 1240696Notes

Reaction equation

HRID 1240696 reaction equation
[C:43](=[O:44])([O-:45])[O-:46].[CH2:1]([CH3:2])[N:3]([S:4](=[O:5])(=[O:6])[c:7]1[c:8]([CH3:22])[cH:9][c:10]([B:13]2[O:14][C:15]([CH3:16])([CH3:17])[C:18]([CH3:19])([CH3:20])[O:21]2)[cH:11][cH:12]1)[CH3:23].[CH2:49]([OH:50])[CH2:51][CH2:52][CH3:53].[NH2:24][c:25]1[c:26](-[c:32]2[cH:33][c:34]3[c:39]([cH:40][cH:41]2)[C:38](=[O:42])[NH:37][CH2:36][CH2:35]3)[n:27][c:28]([Br:31])[cH:29][n:30]1.[Na+:47].[Na+:48]>>[CH2:1]([CH3:2])[N:3]([S:4](=[O:5])(=[O:6])[c:7]1[c:8]([CH3:22])[cH:9][c:10](-[c:28]2[n:27][c:26](-[c:32]3[cH:33][c:34]4[c:39]([cH:40][cH:41]3)[C:38](=[O:42])[NH:37][CH2:36][CH2:35]4)[c:25]([NH2:24])[n:30][cH:29]2)[cH:11][cH:12]1)[CH3:23]

Participants

6

Reactant 5

HCID 2631-ButanolHCID 923Sodium ion2×HCID 19660Carbonate IonHCID 70655640N-ethyl-2,N-dimethyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzenesulfonamideHCID 866702106-(3-amino-6-bromopyrazin-2-yl)-3,4-dihydroisoquinolin-1(2H)-one

Product 1

HCID 706548804-(5-amino-6-(1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazin-2-yl)-N-ethyl-N,2-dimethylbenzenesulfonamide

Sources & evidence

ORD record
ord-214303e0f15f450cba141c67644ff529
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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