Hydrochloric Acid → (+/-)-4-(9'-cyclopentyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclopropane-1,7'-pyrimido[4,5-b][1,4]diazepine]-2'-ylamino)-3-methoxy-N-(quinuclidin-3-yl)benzamide

HRID 302054Notes

Reaction equation

HRID 302054 reaction equation
[B-:42]([F:43])([F:44])([F:45])[F:46].[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([O:31][CH3:32])[cH:24][c:25]([C:26](=[O:27])[OH:28])[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]3([CH2:12][CH2:13]3)[CH2:14]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[CH:33]([N:34]([CH2:35][CH3:36])[CH:37]([CH3:38])[CH3:39])([CH3:40])[CH3:41].[ClH:64].[ClH:65].[NH2:66][CH:67]1[CH2:68][N:69]2[CH2:70][CH2:71][CH:72]1[CH2:73][CH2:74]2.[O:75]=[CH:76][N:77]([CH3:78])[CH3:79].[n:47]1([O:48][C:49]([N:50]([CH3:51])[CH3:52])=[N+:53]([CH3:54])[CH3:55])[c:56]2[cH:57][cH:58][cH:59][cH:60][c:61]2[n:62][n:63]1>>[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([O:31][CH3:32])[cH:24][c:25]([C:26](=[O:27])[NH:66][CH:67]5[CH2:68][N:69]6[CH2:70][CH2:71][CH:72]5[CH2:73][CH2:74]6)[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]3([CH2:12][CH2:13]3)[CH2:14]2)[CH2:2][CH2:3][CH2:4][CH2:5]1

Participants

8

Reactant 7

HCID 313Hydrochloric Acid2×HCID 6228DimethylformamideHCID 26255TetrafluoroborateHCID 81531DiisopropylethylamineHCID 1232383-AminoquinuclidineHCID 130500O-benzotriazol-1-yl-tetramethyluroniumHCID 576350144-[(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-methoxybenzoic acid

Product 1

HCID 42638396(+/-)-4-(9'-cyclopentyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclopropane-1,7'-pyrimido[4,5-b][1,4]diazepine]-2'-ylamino)-3-methoxy-N-(quinuclidin-3-yl)benzamide

Sources & evidence

ORD record
ord-24617c584d1c4f55b131e99fd170ba53
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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