Hydrochloric Acid → 4-[(9-cyclopentyl-6,7,8,9-tetrahydro-5-methyl-6-oxospiro[5H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropan]-2-yl)amino]-3-methylbenzoic acid

HRID 175875

Reaction equation

HRID 175875 reaction equation
[CH3:33][CH2:34][OH:35].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:21]1)[N:7]([CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1)[CH2:8][C:9]1([C:10](=[O:13])[N:11]2[CH3:12])[CH2:14][CH2:15]1.[ClH:36].[NH2:22][c:23]1[c:24]([CH3:32])[cH:25][c:26]([C:27](=[O:28])[OH:29])[cH:30][cH:31]1.[OH2:37]>>[c:2]1([NH:22][c:23]2[c:24]([CH3:32])[cH:25][c:26]([C:27](=[O:28])[OH:29])[cH:30][cH:31]2)[n:3][cH:4][c:5]2[c:6]([n:21]1)[N:7]([CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1)[CH2:8][C:9]1([C:10](=[O:13])[N:11]2[CH3:12])[CH2:14][CH2:15]1

Participants

6

Reactant 5

HCID 313Hydrochloric AcidHCID 702EthanolHCID 962WaterHCID 755984-Amino-3-methylbenzoic acidHCID 579699392-chloro-9-cyclopentyl-8,9-dihydro-5-methylspiro[5H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropan]-6(7H)-one

Product 1

HCID 576350414-[(9-cyclopentyl-6,7,8,9-tetrahydro-5-methyl-6-oxospiro[5H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropan]-2-yl)amino]-3-methylbenzoic acid

Sources & evidence

ORD record
ord-359bbec219504d22bb33cb2f484417d8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

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