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Substance Name: Benzonitrile, 4-amino-3-(2-((1-ethyl-2-pyrrolidinyl)methyl)-2,3-dihydro-3-oxo-1H-isoindol-1-yl)-, (E)-2-butenedioate, hydrate (3:3:4)
RN: 116893-02-8
InChIKey: XJFFIEBVLDRCLS-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H24-N4-O.C4-H4-O4.4/3H2-O

Molecular Weight

  • 476.5302
 
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Names and Synonyms

Synonym

  • 3-(2-Amino-5-cyanophenyl)-2-((1-ethylpyrrolidin-2-yl)methyl)isoindolin-1-one fumarate hydrate

Systematic Name

  • Benzonitrile, 4-amino-3-(2-((1-ethyl-2-pyrrolidinyl)methyl)-2,3-dihydro-3-oxo-1H-isoindol-1-yl)-, (E)-2-butenedioate, hydrate (3:3:4)

Registry Numbers

CAS Registry Number

  • 116893-02-8

System Generated Number

  • 0116893028

Molecular Formulas

Molecular Formula

  • C22-H24-N4-O.C4-H4-O4.4/3H2-O

Molecular Formula Fragments

  • C22-H24-N4-O
  • C4-H4-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C22H24N4O.C4H4O4/c1-2-25-11-5-6-16(25)14-26-21(17-7-3-4-8-18(17)22(26)27)19-12-15(13-23)9-10-20(19)24;5-3(6)1-2-4(7)8/h3-4,7-10,12,16,21H,2,5-6,11,14,24H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

XJFFIEBVLDRCLS-WLHGVMLRSA-N

Smiles

CCN1CCCC1CN2C(c3ccccc3C2=O)c4cc(ccc4N)C#N.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 100mg/kg (100mg/kg)   United States Patent Document. Vol. #4849441,
mouse LD oral > 300mg/kg (300mg/kg)   United States Patent Document. Vol. #4849441,