rel-(3aR,4S,5S,7S,7aS)-2-[[(1R,2R)-2-[[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-5-hydroxy-4,7-methano-1H-isoindole-1,3(2H)-dione

CAS Registry Number®

186204-33-1
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CAS Name

rel-(3aR,4S,5S,7S,7aS)-2-[[(1R,2R)-2-[[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-5-hydroxy-4,7-methano-1H-isoindole-1,3(2H)-dione

Molecular Formula

C28H36N4O3S

Molecular Mass

508.68

Cite this Page

rel-(3aR,4S,5S,7S,7aS)-2-[[(1R,2R)-2-[[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-5-hydroxy-4,7-methano-1H-isoindole-1,3(2H)-dione.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=186204-33-1 (retrieved 2024-09-07) (CAS RN: 186204-33-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1/C28H36N4O3S/c33-22-14-19-13-21(22)25-24(19)27(34)32(28(25)35)16-18-6-2-1-5-17(18)15-30-9-11-31(12-10-30)26-20-7-3-4-8-23(20)36-29-26/h3-4,7-8,17-19,21-22,24-25,33H,1-2,5-6,9-16H2/t17-,18-,19-,21+,22-,24-,25+/s2

InChIKey

InChIKey=JVTNTCYRWHASTQ-PWEIZSFLNA-N

SMILES

O=C1[C@@]2([C@@]([C@@]3(C[C@]2(C[C@@H]3O)[H])[H])(C(=O)N1C[C@H]4[C@H](CN5CCN(CC5)C=6C=7C(SN6)=CC=CC7)CCCC4)[H])[H]

Canonical SMILES

O=C1N(C(=O)C2C1C3CC(O)C2C3)CC4CCCCC4CN5CCN(C6=NSC=7C=CC=CC76)CC5

Other Names for this Substance

  • 4,7-Methano-1H-isoindole-1,3(2H)-dione, 2-[[(1R,2R)-2-[[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-5-hydroxy-, (3aR,4S,5S,7S,7aS)-rel-
  • 4,7-Methano-1H-isoindole-1,3(2H)-dione, 2-[[2-[[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-5-hydroxy-, [2(1R*,2R*),3aα,4β,5α,7β,7aα]-
  • rel-(3aR,4S,5S,7S,7aS)-2-[[(1R,2R)-2-[[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-5-hydroxy-4,7-methano-1H-isoindole-1,3(2H)-dione