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Home> Hot Product Listed T   > T6445176
406208-42-2 structure

T6445176

Iupac Name:(6E)-2-amino-6-[2-(cyclopropylmethoxy)-6-oxocyclohexa-2,4-dien-1-ylidene]-4-piperidin-4-yl-1H-pyridine-3-carbonitrile
CAS No.:406208-42-2
Molecular Weight:364.449
Molecular Formula:C15H18N4O3 (isomer)
Names and Identifiers
Synonyms

AKOS008120406 BG00704609 MCULE-4050208158 methyl 3-methyl-5-({methyl[1-(4-sulfamoylphenyl)ethyl]amino}methyl)furan-2-carboxylate MOLPORT-009-294-611 Z368793642

Inchi
InChI=1S/C21H24N4O2/c22-11-16-15(14-6-8-24-9-7-14)10-17(25-21(16)23)20-18(26)2-1-3-19(20)27-12-13-4-5-13/h1-3,10,13-14,24-25H,4-9,12,23H2/b20-17-
InChkey
DWQVGCQPWXKRKO-JZJYNLBNSA-N
Canonical Smiles
C1CC1COC2=CC=CC(=O)C2=C3C=C(C(=C(N3)N)C#N)C4CCNCC4
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:364.449g/mol
  • Molecular Formula:C15H18N4O3
  • Compound Is Canonicalized:True
  • Exact Mass:364.19
  • Monoisotopic Mass:364.19
  • Complexity:856
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:100A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7sAAAAAAAAAAAAAAAGAAAAAAAAAAsQIAAAAAAAAAAAAAAHgAQAAAADQzhgAYBAALABACY BqRSQACgCAAgIAAICIEIAEiIhAYAoQAGEAAEsAKIocsQAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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