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COCONUT Compound

494-52-0

CNP0185850.2 · C10H14N2 · View on COCONUT ↗

2D Structure

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Identifiers

Name494-52-0
IUPAC Name3-[(2~{S})-2-piperidyl]pyridine
COCONUT IDCNP0185850.2
CAS494-52-0
InChIKeyMTXSIJUGVMTTMU-JTQLQIEISA-N
InChIInChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1
SMILESC1=CN=CC([C@@H]2CCCCN2)=C1

Properties

Molecular FormulaC10H14N2
Molecular Weight162.24
Exact Mass162.11570
Log P (ALogP)1.90
TPSA24.92
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.68
NP-likeness-0.09

Classification

NP PathwayAlkaloids
NP SuperclassLysine alkaloids
NP ClassPiperidine alkaloids
Chemical SuperclassAlkaloids and derivatives
Chemical Class
Chemical SubclassAlkaloids and derivatives

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana Tabacum; Nicotiana tabacum (L.); Nicotiana tabacum L.” in COCONUT

References (38)

  1. 10.1002/(SICI)1096-9926(200003)61:3<203::AID-TERA8>3.0.CO;2-I
  2. 10.1002/9780470744307.gat218
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  8. 10.1007/BF00564877
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  10. 10.1007/BF00565814
  11. 10.1007/BF00567975
  12. 10.1007/BF00598329
  13. 10.1007/BF01952041
  14. 10.1016/0031-9422(91)85120-O
  15. 10.1016/0305-1978(91)90100-E
  16. 10.1016/0378-8741(88)90058-X
  17. 10.1016/0378-8741(88)90069-4
  18. 10.1016/S0031-9422(00)80751-7
  19. 10.1016/S0196-0644(99)70280-5
  20. 10.1016/j.lfs.2005.09.009
  21. 10.1016/s0021-9673(00)81822-1
  22. 10.1021/JA01308A508
  23. 10.1021/JO00934A008
  24. 10.1021/NP50032A034
  25. 10.1039/P19810001769
  26. 10.1039/P19900002607
  27. 10.1055/S-2007-969571
  28. 10.1055/S-2007-969628
  29. 10.1071/ch9660151
  30. 10.1080/00387018108062577
  31. 10.1111/J.2042-7158.1974.TB09188.X
  32. 10.1248/CPB.33.5445
  33. 10.1248/CPB.39.1263
  34. 10.1271/BBB1961.47.507
  35. 10.1520/JFS14761J
  36. 10.2135/CROPSCI1991.0011183X003100050006X
  37. 10.2307/4117899
  38. 10.3109/15563658708992646

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.