Dimethylformamide → 1-[4-(3,3-Dimethyl-butyl)-piperazin-1-yl]-5-[2-methyl-4-(3-methyl-4,10-dihydro-3H-2,3,4,9-tetraaza-benzo[f]azulene-9-carbonyl)-phenyl]-pentan-1-one

HRID 155412Notes

Reaction equation

HRID 155412 reaction equation
[C:56]([O:57][C:58](=[O:59])[N:63]1[CH2:64][CH2:65][N:66]([CH2:69][CH2:70][C:71]([CH3:72])([CH3:73])[CH3:74])[CH2:67][CH2:68]1)([CH3:60])([CH3:61])[CH3:62].[CH3:25][c:26]1[c:27]([CH2:49][CH2:50][CH2:51][CH2:52][C:53](=[O:54])[OH:55])[cH:28][cH:29][c:30]([C:32](=[O:33])[N:34]2[c:35]3[c:36]([cH:45][cH:46][cH:47][cH:48]3)[NH:37][c:38]3[n:39]([CH3:44])[n:40][cH:41][c:42]3[CH2:43]2)[cH:31]1.[CH:75]([N:76]([CH2:77][CH3:78])[CH:79]([CH3:80])[CH3:81])([CH3:82])[CH3:83].[O:84]=[CH:85][N:86]([CH3:87])[CH3:88].[P-:1]([F:2])([F:3])([F:4])([F:5])([F:6])[F:7].[n:8]1([O:9][C:10]([N:11]([CH3:12])[CH3:13])=[N+:14]([CH3:15])[CH3:16])[c:17]2[cH:18][cH:19][cH:20][cH:21][c:22]2[n:23][n:24]1>>[CH3:25][c:26]1[c:27]([CH2:49][CH2:50][CH2:51][CH2:52][C:53](=[O:55])[N:63]2[CH2:64][CH2:65][N:66]([CH2:69][CH2:70][C:71]([CH3:72])([CH3:73])[CH3:74])[CH2:67][CH2:68]2)[cH:28][cH:29][c:30]([C:32](=[O:33])[N:34]2[c:35]3[c:36]([cH:45][cH:46][cH:47][cH:48]3)[NH:37][c:38]3[n:39]([CH3:44])[n:40][cH:41][c:42]3[CH2:43]2)[cH:31]1

Participants

7

Reactant 6

HCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 130500O-benzotriazol-1-yl-tetramethyluroniumHCID 589749064-(3,3-Dimethyl-butyl)-piperazine-1-carboxylic Acid tert-butyl EsterHCID 1361284265-[2-Methyl-4-(3-methyl-4,10-dihydro-3H-2,3,4,9-tetraaza-benzo[f]azulene-9-carbonyl)-phenyl]-pentanoic Acid

Product 1

HCID 1357360471-[4-(3,3-Dimethyl-butyl)-piperazin-1-yl]-5-[2-methyl-4-(3-methyl-4,10-dihydro-3H-2,3,4,9-tetraaza-benzo[f]azulene-9-carbonyl)-phenyl]-pentan-1-one

Sources & evidence

ORD record
ord-a0d0720cd3dc40258bd0389dcbca4be7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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