Hydrochloric Acid → N-[1-(3-(3-tert-butoxycarbonylaminophenyl)propan-1-yl]piperidin-4-yl]-5-thia-1,8b-diazaacenaphthylene-4-carboxamide

HRID 672092Notes

Reaction equation

HRID 672092 reaction equation
[CH3:1][S:2]([O:3][CH2:6][CH2:7][CH2:8][c:9]1[cH:10][c:11]([NH:15][C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[cH:12][cH:13][cH:14]1)(=[O:4])=[O:5].[CH3:46][CH2:47][N:48]([CH2:49][CH3:50])[CH2:51][CH3:52].[CH3:66][C:67]#[N:68].[ClH:23].[ClH:24].[I-:54].[N:55]12[CH2:56][CH2:57][CH2:58][NH:59][CH:60]1[CH2:61][CH2:62][CH2:63][CH:64]=[CH:65]2.[NH:25]1[CH2:26][CH2:27][CH:28]([NH:31][C:32](=[O:33])[c:34]2[cH:35][c:36]3[cH:37][n:38][c:39]4[cH:40][cH:41][cH:42][c:43]([s:44]2)[n:45]34)[CH2:29][CH2:30]1.[Na+:53]>>[CH2:6]([CH2:7][CH2:8][c:9]1[cH:10][c:11]([NH:15][C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[cH:12][cH:13][cH:14]1)[N:25]1[CH2:26][CH2:27][CH:28]([NH:31][C:32](=[O:33])[c:34]2[cH:35][c:36]3[cH:37][n:38][c:39]4[cH:40][cH:41][cH:42][c:43]([s:44]2)[n:45]34)[CH2:29][CH2:30]1

Participants

9

Reactant 8

HCID 313Hydrochloric Acid2×HCID 923Sodium ionHCID 6342AcetonitrileHCID 8471TriethylamineHCID 30165Iodide IonHCID 98128211,8-Diazabicyclo[5.4.0]undec-2-eneHCID 219939853-(3-Tert-butoxycarbonylaminophenyl)propyl methanesulfonateHCID 21994155N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide

Product 1

HCID 21993969N-[1-(3-(3-tert-butoxycarbonylaminophenyl)propan-1-yl]piperidin-4-yl]-5-thia-1,8b-diazaacenaphthylene-4-carboxamide

Sources & evidence

ORD record
ord-68120f99b9314dfb95c2ceab5cb398a3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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