Tetrahydrofuran → 1-[2-(9-Chloro-5-oxo-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl)-3-methylbutanoyl]piperidine-4-carbonitrile

HRID 680248

Reaction equation

HRID 680248 reaction equation
[CH2:54]1[O:55][CH2:56][CH2:57][CH2:58]1.[Cl:1][c:2]1[cH:3][n:4][c:5]2[c:6]3[c:7]([cH:20][nH:21]2)[C:8](=[O:19])[N:9]([CH:12]([C:13](=[O:14])[OH:15])[CH:16]([CH3:17])[CH3:18])[CH2:10][c:11]13.[NH:22]1[CH2:23][CH2:24][CH:25]([C:28]#[N:29])[CH2:26][CH2:27]1.[P-:30]([F:31])([F:32])([F:33])([F:34])([F:35])[F:36].[n:37]1([O:38][C:39]([N:40]([CH3:41])[CH3:42])=[N+:43]([CH3:44])[CH3:45])[c:46]2[n:47][cH:48][cH:49][cH:50][c:51]2[n:52][n:53]1>>[Cl:1][c:2]1[cH:3][n:4][c:5]2[c:6]3[c:7]([cH:20][nH:21]2)[C:8](=[O:19])[N:9]([CH:12]([C:13](=[O:14])[N:22]2[CH2:23][CH2:24][CH:25]([C:28]#[N:29])[CH2:26][CH2:27]2)[CH:16]([CH3:17])[CH3:18])[CH2:10][c:11]13

Participants

6

Reactant 5

HCID 8028TetrahydrofuranHCID 9886HexafluorophosphateHCID 1382234-CyanopiperidineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 1784476062-(9-chloro-5-oxo-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl)-3-methylbutanoic acid

Product 1

HCID 753019731-[2-(9-Chloro-5-oxo-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl)-3-methylbutanoyl]piperidine-4-carbonitrile

Sources & evidence

ORD record
ord-7951314891344f8b8b8cb79f9c4b8f84
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Linked notes

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