Ethanol → 2-[2-(3-Amino-cyclohexyl)-5-methyl-4-oxo-4,5-dihydro-1,3,5,6-tetraaza-cyclopenta[a]naphthalen-3-ylmethyl]-benzonitrile

HRID 292254Notes

Reaction equation

HRID 292254 reaction equation
[CH2:1]([O:2][C:3](=[O:4])[NH:10][CH:11]1[CH2:12][CH:13]([c:17]2[n:18]([CH2:32][c:33]3[c:34]([C:39]#[N:40])[cH:35][cH:36][cH:37][cH:38]3)[c:19]3[c:20]([c:21]4[cH:22][cH:23][cH:24][n:25][c:26]4[n:27]([CH3:30])[c:28]3=[O:29])[n:31]2)[CH2:14][CH2:15][CH2:16]1)[c:5]1[cH:6][cH:7][cH:8][cH:9][cH:41]1.[CH2:45]1[O:46][CH2:47][CH2:48][CH2:49]1.[CH3:42][CH2:43][OH:44]>>[NH2:10][CH:11]1[CH2:12][CH:13]([c:17]2[n:18]([CH2:32][c:33]3[c:34]([C:39]#[N:40])[cH:35][cH:36][cH:37][cH:38]3)[c:19]3[c:20]([c:21]4[cH:22][cH:23][cH:24][n:25][c:26]4[n:27]([CH3:30])[c:28]3=[O:29])[n:31]2)[CH2:14][CH2:15][CH2:16]1

Participants

4

Reactant 3

HCID 702EthanolHCID 8028TetrahydrofuranHCID 16045626{3-[3-(2-cyano-benzyl)-5-methyl-4-oxo-4,5-dihydro-3H-1,3,5,6-tetraaza-cyclopenta[a]naphthalen-2-yl]-cyclohexyl}-carbamic acid benzyl ester

Product 1

HCID 160456862-[2-(3-Amino-cyclohexyl)-5-methyl-4-oxo-4,5-dihydro-1,3,5,6-tetraaza-cyclopenta[a]naphthalen-3-ylmethyl]-benzonitrile

Sources & evidence

ORD record
ord-446e4dd35f3e42869e9ecba8f40b0e05
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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