HRID174894

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID2733995

4-(Piperazin-1-yl)benzonitrile

C11H13N3

结构：CCOc1cc(C(C)(C)C)ncc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)O)CC1

HCID178466472

未命名化合物

PRODUCTS

生成物

结构：CCOc1cc(C(C)(C)C)ncc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCN(c3ccc(C#N)cc3)CC2)CC1

HCID178466445

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6e1c608a0be647398ab8666b9a345380
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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