Sodium ion → methyl 3-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxoquinazolin-3(4H)-yl]-4-methylbenzoate

HRID 2131835Notes

Reaction equation

HRID 2131835 reaction equation
[C:29]1(=[O:33])[CH2:30][CH2:31][CH2:32]1.[C:34]([O:35][BH-:36]([O:37][C:38](=[O:39])[CH3:40])[O:41][C:42](=[O:43])[CH3:44])(=[O:45])[CH3:46].[CH2:49]1[O:50][CH2:51][CH2:52][CH2:53]1.[CH3:1][c:2]1[c:3](-[n:12]2[cH:13][n:14][c:15]3[cH:16][cH:17][c:18]([N:23]4[CH2:24][CH2:25][NH:26][CH2:27][CH2:28]4)[cH:19][c:20]3[c:21]2=[O:22])[cH:4][c:5]([C:6](=[O:7])[O:8][CH3:9])[cH:10][cH:11]1.[CH3:54][CH:55]([CH3:56])[O-:57].[CH3:59][CH:60]([CH3:61])[O-:62].[CH3:63][CH:64]([CH3:65])[O-:66].[CH3:67][CH:68]([CH3:69])[O-:70].[Na+:47].[OH2:48].[Ti+4:58]>>[CH3:1][c:2]1[c:3](-[n:12]2[cH:13][n:14][c:15]3[cH:16][cH:17][c:18]([N:23]4[CH2:24][CH2:25][N:26]([CH2:29][CH:32]5[CH2:30][CH2:31]5)[CH2:27][CH2:28]4)[cH:19][c:20]3[c:21]2=[O:22])[cH:4][c:5]([C:6](=[O:7])[O:8][CH3:9])[cH:10][cH:11]1

Participants

9

Reactant 8

HCID 923Sodium ionHCID 962WaterHCID 8028TetrahydrofuranHCID 14496CyclobutanoneHCID 114942Titanium cation (4+)HCID 2724942TriacetoxyborohydrideHCID 3260420Isopropanolate4×HCID 68604387methyl 4-methyl-3-(4-oxo-6-piperazin-1-ylquinazolin-3(4H)-yl)benzoate

Product 1

HCID 68603182methyl 3-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxoquinazolin-3(4H)-yl]-4-methylbenzoate

Sources & evidence

ORD record
ord-e44cafb31d0242f8a866da7922e1efa5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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