5-Isocyanatoisoquinoline → N-[4-(1-azepanyl)benzyl]-N'-(3-methyl-5-isoquinolinyl)urea

반응식

[N:16](=[C:17]=[O:18])[c:19]1[c:20]2[cH:21][c:22]([CH3:29])[n:23][cH:24][c:25]2[cH:26][cH:27][cH:28]1.[N:1]1([c:8]2[cH:9][cH:10][c:11]([CH2:12][NH2:13])[cH:14][cH:15]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7]1.[N:30]([c:31]1[cH:32][cH:33][cH:34][c:35]2[c:36]1[cH:37][cH:38][n:39][cH:40]2)=[C:41]=[O:42]>>[N:1]1([c:8]2[cH:9][cH:10][c:11]([CH2:12][NH:13][C:17]([NH:16][c:19]3[c:20]4[cH:21][c:22]([CH3:29])[n:23][cH:24][c:25]4[cH:26][cH:27][cH:28]3)=[O:18])[cH:14][cH:15]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7]1

참가 물질

반응물 3

HCID 115863575-Isocyanatoisoquinoline

HCID 222283825-Isocyanato-3-methylisoquinoline

HCID 22337561[4-(Azepan-1-YL)phenyl]methanamine

생성물 1

HCID 9977590N-[4-(1-azepanyl)benzyl]-N'-(3-methyl-5-isoquinolinyl)urea

출처 및 근거

ORD 기록: ord-f8abe1dda9a34b0a998f990bb7a68f80
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D

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