4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aR,4S,7R,7aS)-rel-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

CAS Registry Number®

112457-95-1

CAS Name

4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aR,4S,7R,7aS)-rel-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

Molecular Formula

C21H29N5O2.C6H8O7

Cite this Page

4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aR,4S,7R,7aS)-rel-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=112457-95-1 (retrieved 2024-11-21) (CAS RN: 112457-95-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    169.5-170 °C

Source(s)

  • (1) Drugs - Synonyms and Properties data were obtained from Ashgate Publishing Co. (US)

Other Names and Identifiers

InChI

InChI=1/C21H29N5O2.C6H8O7/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3,6-7,15-18H,1-2,4-5,8-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t15-,16+,17+,18-;

InChIKey

InChIKey=DMLGUJHNIWGCKM-DPFKZJTMNA-N

SMILES

O=C1[C@]2([C@]([C@]3(C[C@@]2(CC3)[H])[H])(C(=O)N1CCCCN4CCN(CC4)C=5N=CC=CN5)[H])[H].C(CC(O)=O)(CC(O)=O)(C(O)=O)O

Canonical SMILES

O=C(O)CC(O)(C(=O)O)CC(=O)O.O=C1N(C(=O)C2C1C3CCC2C3)CCCCN4CCN(C5=NC=CC=N5)CC4

Other Names for this Substance

  • 4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aR,4S,7R,7aS)-rel-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
  • 4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aα,4β,7β,7aα)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
  • SM 3997
  • Tandospirone citrate
  • Sediel

CAS INSIGHTSTM
Targeted protein degrader structure, illustration