Met005144: ID14326

Metabolite Information

Name

ID14326

IUPAC Name

4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-10-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

Molecular Formula

C28H36N4O3S

Molecular Weight

508.7

Exact Mass

508.2508122

SMILES

C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C6C5=O)C7O

InChIKey

VKVBDORNIIAKBR-UJKUZCFGSA-N

InChI

InChI=1S/C28H36N4O3S/c33-25-20-9-10-21(25)24-23(20)27(34)32(28(24)35)16-18-6-2-1-5-17(18)15-30-11-13-31(14-12-30)26-19-7-3-4-8-22(19)36-29-26/h3-4,7-8,17-18,20-21,23-25,33H,1-2,5-6,9-16H2/t17-,18-,20?,21?,23?,24?,25?/m0/s1