Sodium ion → Ethyl 3-[4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoate

HRID 1548550Notes

Reaction equation

HRID 1548550 reaction equation
[CH2:17]([CH2:18][CH2:19][CH3:20])[O:21][c:22]1[c:23]([CH2:39][NH:40][C:41]([O:42][C:43]([CH3:44])([CH3:45])[CH3:46])=[O:47])[n:24]([CH2:35][CH:36]([CH3:37])[CH3:38])[c:25](=[O:34])[c:26]2[cH:27][cH:28][c:29]([CH:32]=[O:33])[cH:30][c:31]12.[CH2:1]([O:2][P:3]([O:4][CH2:5][CH3:6])(=[O:7])[CH2:9][C:10](=[O:11])[O:12][CH2:13][CH3:14])[CH3:8].[CH3:49][N:50]([CH3:51])[CH:52]=[O:53].[H-:15].[Na+:16].[OH2:48]>>[CH:9]([C:10](=[O:11])[O:12][CH2:13][CH3:14])=[CH:32][c:29]1[cH:28][cH:27][c:26]2[c:25](=[O:34])[n:24]([CH2:35][CH:36]([CH3:37])[CH3:38])[c:23]([CH2:39][NH:40][C:41]([O:42][C:43]([CH3:44])([CH3:45])[CH3:46])=[O:47])[c:22]([O:21][CH2:17][CH2:18][CH2:19][CH3:20])[c:31]2[cH:30]1

Participants

7

Reactant 6

HCID 923Sodium ionHCID 962WaterHCID 6228DimethylformamideHCID 13345Triethyl phosphonoacetateHCID 166653HydrideHCID 22176124Tert-butyl (4-butoxy-6-formyl-2-isobutyl-oxo-1,2-dihydro-3-isoquinolinyl)methylcarbamate

Product 1

HCID 90731474Ethyl 3-[4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoate

Sources & evidence

ORD record
ord-bdd9f59fca9d48bc88ead2a1211714e3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

Loading…