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Home> Hot Product Listed I   > Isoquinoline, 1,2,3,4-tetrahydro-1-(2-phenylethyl)-
1201799-05-4 structure

Isoquinoline, 1,2,3,4-tetrahydro-1-(2-phenylethyl)-

Iupac Name:[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;(E)-but-2-enedioic acid
CAS No.:1201799-05-4
Molecular Weight:581.626
Molecular Formula:C14H18FN3O3 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C25H31N5O4.C4H4O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2;5-3(6)1-2-4(7)8/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,17-;/m0./s1
InChkey
XVEFUQSJWHPIAS-PDMJLPKPSA-N
Canonical Smiles
CC1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=C(C=C4)OC)CO)N5CCOCC5C.C(=CC(=O)O)C(=O)O
Properties
Flash Point
400.1°C
Computational chemical data
  • Molecular Weight:581.626g/mol
  • Molecular Formula:C14H18FN3O3
  • Compound Is Canonicalized:True
  • Exact Mass:581.249
  • Monoisotopic Mass:581.249
  • Complexity:778
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:13
  • Topological Polar Surface Area:168A^2
  • Heavy Atom Count:42
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB7vAAAAAAAAAAAAAAAAAAAAAAAAAA8WLFiAAAAAACx/AAAHgAACAAADCzhnwYzvt8IFgCo AybybACCiCkhIqAJmCA+bNiOP+LE+duHdChtwBPY+aeQ0OMOIAACAAAIAABAAAQAABAAAAAAAAAA AA==
 
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