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Home> Hot Product Listed Z   > ZINC32500435
844903-52-2 structure

ZINC32500435

Iupac Name:1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one;dihydrochloride
CAS No.:844903-52-2
Molecular Weight:488.457
Molecular Formula:C8H10CLNO (isomer)
Names and Identifiers
Synonyms

(2s)-3-methyl-2-(3-oxo-1,2-benzisothiazol-2(3h)-yl)butanoic acid (2s)-3-methyl-2-(3-oxo-1,2-benzothiazol-2(3h)-yl)butanoic acid (2s)-3-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoic acid (s)-3-methyl-2-(3-oxobenzo[d]isothiazol-2(3h)-yl)butanoic acid AK421608 AKOS005175254 BB_NC-2387 BBL033609 DTXSID10872477 mfcd11868497 MOLPORT-008-336-888 STK934199

Inchi
InChI=1S/C25H29N5O.2ClH/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31;;/h2-9,18H,10-17H2,1H3,(H,26,31);2*1H
InChkey
NYZRWDMGYQYXEQ-UHFFFAOYSA-N
Canonical Smiles
CC1=NC2=C(C=C1)C(=CC=C2)N3CCN(CC3)CCC4=CC(=CC=C4)N5CCNC5=O.Cl.Cl
Computational chemical data
  • Molecular Weight:488.457g/mol
  • Molecular Formula:C8H10CLNO
  • Compound Is Canonicalized:True
  • Exact Mass:487.191
  • Monoisotopic Mass:487.191
  • Complexity:607
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:51.7A^2
  • Heavy Atom Count:33
  • 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:3
  • CACTVS Substructure Key Fingerprint: AAADceB7oAAGAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAjBHgQzwPPIEACo AyRiVACCgCAhAiAImKA4ZJiIYOLA0dGUJAholgLIyCcQgIAOAAAAQAQCAAAAAACACAQAAAAAAAAA AA==
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