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CHEBI:125160 - 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

ChEBI IDCHEBI:125160
ChEBI Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-hydroxypropyl)-2-[4-(1-pyrrolidinylmethyl)phenyl]-2H-azocine-6,7-dicarboxylic acid dimethyl ester
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DownloadsMolfile
FormulaC33H37BrN2O7
Net Charge0
Average Mass653.570
Monoisotopic Mass652.17841
SMILESCOC(=O)C1=CC(CCCO)=CC(c2ccc(CN3CCCC3)cc2)N(Cc2cc3c(cc2Br)OCO3)C=C1C(=O)OC
InChIInChI=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
InChIKeyGEIRZPHTXGPGKL-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
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 (CHEBI:125160) is a benzodioxoles (CHEBI:38298)
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