Bicarbonate Ion → {3-[1-(3-Benzyl-4-oxo-3,4-dihydro-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-propylamino]-propyl}-carbamic acid tert-butyl ester

HRID 1565674Notes

Reaction equation

HRID 1565674 reaction equation
[C:39](=[O:40])([O:41][C:42]([CH3:43])([CH3:44])[CH3:45])[NH:46][CH2:47][CH2:48][CH2:49][NH2:50].[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[n:8]1[c:9]([CH:18]([CH2:19][CH3:20])[OH:21])[n:10][n:11]2[c:12]([c:13]1=[O:14])[cH:15][cH:16][cH:17]2.[CH2:51]([Cl:52])[Cl:53].[CH3:22][CH2:23][N:24]([CH2:25][CH3:26])[CH2:27][CH3:28].[CH3:29][S:30](=[O:31])(=[O:32])[Cl:33].[CH3:34][S:35]([OH:36])(=[O:37])=[O:38].[CH3:59][CH2:60][O:61][C:62]([CH3:63])=[O:64].[CH3:65][N:66]1[CH2:67][CH2:68][CH2:69][C:70]1=[O:71].[Na+:58].[O-:54][C:55]([OH:56])=[O:57].[OH2:72]>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[n:8]1[c:9]([CH:18]([CH2:19][CH3:20])[NH:50][CH2:49][CH2:48][CH2:47][NH:46][C:39](=[O:40])[O:41][C:42]([CH3:43])([CH3:44])[CH3:45])[n:10][n:11]2[c:12]([c:13]1=[O:14])[cH:15][cH:16][cH:17]2

Participants

12

Reactant 11

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 6344DichloromethaneHCID 6395Methanesulfonic AcidHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 13387N-methyl-2-pyrrolidoneHCID 31297Methanesulfonyl chlorideHCID 2735700tert-Butyl (3-aminopropyl)carbamateHCID 22180024(+/-)-3-Benzyl-2-(1-hydroxy-propyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

Product 1

HCID 21025743{3-[1-(3-Benzyl-4-oxo-3,4-dihydro-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-propylamino]-propyl}-carbamic acid tert-butyl ester

Sources & evidence

ORD record
ord-7683b9780b4a4c9b86089066122c4ae2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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