1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-hydroxypropyl)-2-[4-(1-pyrrolidinylmethyl)phenyl]-2H-azocine-6,7-dicarboxylic acid dimethyl ester

Properties Image MNX_ID MNXM340674 reference chebi:125160 formula C33H37BrN2O7 global charge 0 mol weight 653.57 InChIKey GEIRZPHTXGPGKL-UHFFFAOYSA-N InChI InChI=1S/C33H37BrN2O7/c1-40-32(38)26-14-23(6-5-13-37)15-29(24-9-7-22(8-10-24)18-35-11-3-4-12-35)36(20-27(26)33(39)41-2)19-25-16-30-31(17-28(25)34)43-21-42-30/h7-10,14-17,20,29,37H,3-6,11-13,18-19,21H2,1-2H3 SMILES COC(=O)C1=CC(CCCO)=CC(C2=CC=C(CN3CCCC3)C=C2)N(CC2=CC3=C(C=C2Br)OCO3)C=C1C(=O)OC MNX internals InChI (mnx) InChI=1/C33H37BrN2O7/c1-40-32(38)26-14-23(6-5-13-37)15-29(24-9-7-22(8-10-24)18-35-11-3-4-12-35)36(20-27(26)33(39)41-2)19-25-16-30-31(17-28(25)34)43-21-42-30/h7-10,14-17,20,29,37H,3-6,11-13,18-19,21H2,1-2H3/b23-15?,26-14?,27-20?/t29? SMILES (mnx) [CH3:1][O:40][C:32]([C:26]1=[CH:14][C:23]([CH2:6][CH2:5][CH2:13][OH:37])=[CH:15][CH:29]([C:24]2=[CH:10][CH:8]=[C:22]([CH2:18][N:35]3[CH2:11][CH2:3][CH2:4][CH2:12]3)[CH:7]=[CH:9]2)[N:36]([CH2:19][C:25]2=[CH:16][C:30]3=[C:31]([CH:17]=[C:28]2[Br:34])[O:43][CH2:21][O:42]3)[CH:20]=[C:27]1[C:33](=[O:39])[O:41][CH3:2])=[O:38]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0