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Substance Name: 1-Butanone, 4-(1,3,4,4a,5,6,11,11a-octahydro-2H-pyrido(4,3-b)carbazol-2-yl)-1-phenyl-, trans-, (E)-2-butenedioate (1:1)
RN: 112853-82-4
InChIKey: DPBQDFLSAMBPRQ-UWUHBFQLSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H28-N2-O.C4-H4-O4

Molecular Weight

  • 488.5808
 
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Names and Synonyms

  • 1-Butanone, 4-(1,3,4,4a,5,6,11,11a-octahydro-2H-pyrido(4,3-b)carbazol-2-yl)-1-phenyl-, trans-, (E)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 112853-82-4

System Generated Number

  • 0112853824

Molecular Formulas

Molecular Formula

  • C25-H28-N2-O.C4-H4-O4

Molecular Formula Fragments

  • C25-H28-N2-O
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C25H28N2O.C4H4O4/c28-25(18-7-2-1-3-8-18)11-6-13-27-14-12-19-16-24-22(15-20(19)17-27)21-9-4-5-10-23(21)26-24;5-3(6)1-2-4(7)8/h1-5,7-10,19-20,26H,6,11-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t19-,20+;/m1./s1

InChIKey

DPBQDFLSAMBPRQ-UWUHBFQLSA-N

Smiles

c1ccc(cc1)C(=O)CCCN2CC[C@@H]3Cc4c(c5ccccc5[nH]4)C[C@H]3C2.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   Indian Journal of Chemistry, Section B: Organic Chemistry, Including Medicinal Chemistry. Vol. 26, Pg. 335, 1987.