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Home> Hot Product Listed B   > BG00969202
1185317-78-5 structure

BG00969202

Iupac Name:3-(4-aminopiperidin-1-yl)-N-cyclopropylquinoxalin-2-amine;hydrochloride
CAS No.:1185317-78-5
Molecular Weight:319.837
Molecular Formula:C18H16N2O2S2 (isomer)
Names and Identifiers
Synonyms

(6-chloropyridin-3-yl)(3-nitrophenyl)methanone 2-chloro-5-(3-nitrobenzoyl)pyridine AK418562 AKOS016019566 mfcd13153360 ZINC45038753

Inchi
InChI=1S/C16H21N5.ClH/c17-11-7-9-21(10-8-11)16-15(18-12-5-6-12)19-13-3-1-2-4-14(13)20-16;/h1-4,11-12H,5-10,17H2,(H,18,19);1H
InChkey
KJPBETPVFPDSEE-UHFFFAOYSA-N
Canonical Smiles
C1CC1NC2=NC3=CC=CC=C3N=C2N4CCC(CC4)N.Cl
Computational chemical data
  • Molecular Weight:319.837g/mol
  • Molecular Formula:C18H16N2O2S2
  • Compound Is Canonicalized:True
  • Exact Mass:319.156
  • Monoisotopic Mass:319.156
  • Complexity:351
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:67.1A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7gAAEAAAAAAAAAAAAGAAAAAAAAAA8WIAAAAAAAACx8AAAHAAQAAAACCjBFgQx8LPIEACg ASZiZACCgC0hEiAJmKA4dJiIYOLA2ZGUIAhokALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAA AA==
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