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Substance Name: Piperazine, 1-(3-(2-methoxyphenyl)-1-oxo-2-propenyl)-4-(2-oxo-2-(1-pyrrolidinyl)ethyl)-, (E)-, ethanedioate, hydrate (5:5:2)
RN: 88052-61-3
InChIKey: MNWSOSLLYXPPJD-XMYYULCVSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H27-N3-O3.C2-H2-O4.2/5H2-O

Molecular Weight

  • 2273.4551
 
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Names and Synonyms

  • Piperazine, 1-(3-(2-methoxyphenyl)-1-oxo-2-propenyl)-4-(2-oxo-2-(1-pyrrolidinyl)ethyl)-, (E)-, ethanedioate, hydrate (5:5:2)

Registry Numbers

CAS Registry Number

  • 88052-61-3

System Generated Number

  • 0088052613

Molecular Formulas

Molecular Formula

  • C20-H27-N3-O3.C2-H2-O4.2/5H2-O

Molecular Formula Fragments

  • C2-H2-O4
  • C20-H27-N3-O3
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/5C20H27N3O3.5C2H2O4.2H2O/c5*1-26-18-7-3-2-6-17(18)8-9-19(24)23-14-12-21(13-15-23)16-20(25)22-10-4-5-11-22;5*3-1(4)2(5)6;;/h5*2-3,6-9H,4-5,10-16H2,1H3;5*(H,3,4)(H,5,6);2*1H2/b5*9-8+;;;;;;;

InChIKey

MNWSOSLLYXPPJD-XMYYULCVSA-N

Smiles

C(=O)(C(=O)O)O.N1(CCN(CC1)CC(=O)N1CCCC1)C(=O)/C=C/c1c(cccc1)OC.O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.N1(CCN(CC1)CC(=O)N1CCCC1)C(=O)/C=C/c1c(cccc1)OC.N1(CCN(CC1)CC(=O)N1CCCC1)C(=O)/C=C/c1c(cccc1)OC.N1(CCN(CC1)CC(=O)N1CCCC1)C(=O)/C=C/c1c(cccc1)OC.N1(CCN(CC1)CC(=O)N1CCCC1)C(=O)/C=C/c1c(cccc1)OC.O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intravenous > 200mg/kg (200mg/kg)   United States Patent Document. Vol. #4639452,