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3-(3-(3-Hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one

PubChem CID: 115723

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Compound Synonyms Febrifugine, 24159-07-7, 3-(3-(3-Hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one, gamma-Dichroine, Dichroin, 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one, 64045-99-4, (+)-Isofebrifugine, , A-Febrifugine, SCHEMBL2349776, CHEMBL3188168, BCP15889, NSC315535, 4(3H)-Quinazolinone, (2S-trans)-, AKOS016010085, 1ST40184, Hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 82.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1CCCCC1)CC1CCC2CCCCC2C1C
Np Classifier Class Quinazoline alkaloids
Deep Smiles O=CCncnccc6=O))cccc6))))))))))CCNCCCC6O
Heavy Atom Count 22.0
Classyfire Class Diazanaphthalenes
Scaffold Graph Node Level OC(CC1CCCCN1)CN1CNC2CCCCC2C1O
Classyfire Subclass Benzodiazines
Isotope Atom Count 0.0
Molecular Complexity 466.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one
Prediction Hob 1.0
Class Diazanaphthalenes
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 0.1
Superclass Organoheterocyclic compounds
Subclass Benzodiazines
Gsk 4 400 Rule True
Molecular Formula C16H19N3O3
Scaffold Graph Node Bond Level O=C(CC1CCCCN1)Cn1cnc2ccccc2c1=O
Prediction Swissadme 1.0
Inchi Key FWVHWDSCPKXMDB-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.4375
Logs -6.49
Rotatable Bond Count 4.0
Logd 6.098
Synonyms Isofebrifugine, gamma-dichroine
Esol Class Very soluble
Functional Groups CC(C)=O, CNC, CO, c=O, cn(c)C, cnc
Compound Name 3-(3-(3-Hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 301.143
Formal Charge 0.0
Monoisotopic Mass 301.143
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 301.34
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -2.7194088363636353
Inchi InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2
Smiles C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Quinazolines
Np Classifier Superclass Anthranilic acid alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Actiniopteris Dichotoma (Plant) Rel Props:Reference:
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  • 5. Outgoing r'ship FOUND_IN to/from Cordia Dichotoma (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Dichroa Febrifuga (Plant) Rel Props:Source_db:npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Echites Dichotoma (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Fimbristylis Dichotoma (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Holarrhena Febrifuga (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Hoppea Dichotoma (Plant) Rel Props:Reference:
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  • 12. Outgoing r'ship FOUND_IN to/from Ipomoea Dichroa (Plant) Rel Props:Reference:
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  • 16. Outgoing r'ship FOUND_IN to/from Iris Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 41. Outgoing r'ship FOUND_IN to/from Iris Versicolor (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Salvia Dichroa (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Soymida Febrifuga (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Stellaria Dichotoma (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Synapis Dichotoma (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Tabernaemontana Dichotoma (Plant) Rel Props:Reference:
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