3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
PubChem CID: 63224
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| Compound Synonyms | Febrifugine, Dichroin, CHEBI:4994, 3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one, b-dichroine, 24159-07-7, SCHEMBL142773, CHEMBL479432, 3-[3-[(2S,3R)-3-hydroxy-2-piperidyl]-2-oxo-propyl]quinazolin-4-one, NCGC00485333-01, Q5413935 |
|---|---|
| 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))))))))))C[C@@H]NCCC[C@H]6O |
| 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;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.1 |
| 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-LSDHHAIUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4375 |
| Logs | -1.08 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.488 |
| Synonyms | beta-dichroine |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CNC, CO, c=O, cn(c)C, cnc |
| Compound Name | 3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one |
| 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 |
| 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/t14-,15+/m0/s1 |
| Smiles | C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Dichroa Febrifuga (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hydrangea Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all