3-[(3R,9S,9aR)-9-hydroxy-4,4-dimethyl-2-oxo-3,6,7,8,9,9a-hexahydro-1H-quinolizin-3-yl]quinazolin-4-one
PubChem CID: 10472491
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| Compound Synonyms | CHEMBL110619, SCHEMBL12033781 |
|---|---|
| Topological Polar Surface Area | 73.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3-[(3R,9S,9aR)-9-hydroxy-4,4-dimethyl-2-oxo-3,6,7,8,9,9a-hexahydro-1H-quinolizin-3-yl]quinazolin-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C19H23N3O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BGGMJBAZWROVFT-VYDXJSESSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -1.363 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.905 |
| Compound Name | 3-[(3R,9S,9aR)-9-hydroxy-4,4-dimethyl-2-oxo-3,6,7,8,9,9a-hexahydro-1H-quinolizin-3-yl]quinazolin-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 341.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 341.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7491482000000005 |
| Inchi | InChI=1S/C19H23N3O3/c1-19(2)17(16(24)10-14-15(23)8-5-9-22(14)19)21-11-20-13-7-4-3-6-12(13)18(21)25/h3-4,6-7,11,14-15,17,23H,5,8-10H2,1-2H3/t14-,15+,17+/m1/s1 |
| Smiles | CC1([C@H](C(=O)C[C@H]2N1CCC[C@@H]2O)N3C=NC4=CC=CC=C4C3=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients