Hydrochloric Acid → 3-methoxy-4-[(2-methyl-3-oxo-6-propan-2-yl-2,6,8,10-tetrazabicyclo[5.4.0]undeca-7,9,11-trien-9-yl)amino]-N-[2-(1-piperidyl)ethyl]benzamide

HRID 198772Notes

Reaction equation

HRID 198772 reaction equation
[CH3:2][O:3][c:4]1[cH:5][c:6]([C:7](=[O:8])[OH:9])[cH:10][cH:11][c:12]1[NH:13][c:14]1[n:15][c:16]2[c:22]([cH:23][n:24]1)[N:21]([CH3:25])[C:20](=[O:26])[CH2:19][CH2:18][N:17]2[CH:27]([CH3:28])[CH3:29].[CH3:72][OH:73].[CH:39]([N:40]([CH2:41][CH3:42])[CH:43]([CH3:44])[CH3:45])([CH3:46])[CH3:47].[ClH:1].[NH2:30][CH2:31][CH2:32][N:33]1[CH2:34][CH2:35][CH2:36][CH2:37][CH2:38]1.[P-:48]([F:49])([F:50])([F:51])([F:52])([F:53])[F:54].[n:55]1([O:56][C:57]([N:58]([CH3:59])[CH3:60])=[N+:61]([CH3:62])[CH3:63])[c:64]2[n:65][cH:66][cH:67][cH:68][c:69]2[n:70][n:71]1>>[CH3:2][O:3][c:4]1[cH:5][c:6]([C:7](=[O:8])[NH:30][CH2:31][CH2:32][N:33]2[CH2:34][CH2:35][CH2:36][CH2:37][CH2:38]2)[cH:10][cH:11][c:12]1[NH:13][c:14]1[n:15][c:16]2[c:22]([cH:23][n:24]1)[N:21]([CH3:25])[C:20](=[O:26])[CH2:19][CH2:18][N:17]2[CH:27]([CH3:28])[CH3:29]

Participants

8

Reactant 7

HCID 313Hydrochloric AcidHCID 887MethanolHCID 9886HexafluorophosphateHCID 33944N-(2-Aminoethyl)piperidineHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 686813864-(9-isopropyl-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-benzoic acid

Product 1

HCID 686824023-methoxy-4-[(2-methyl-3-oxo-6-propan-2-yl-2,6,8,10-tetrazabicyclo[5.4.0]undeca-7,9,11-trien-9-yl)amino]-N-[2-(1-piperidyl)ethyl]benzamide

Sources & evidence

ORD record
ord-5bc8a380a55b4500b6c56decd9778d71
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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