2,6-Dimethyl-2-(4-methyl-3-oxopentyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one
PubChem CID: 44559731
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| Compound Synonyms | CHEMBL513567 |
|---|---|
| Topological Polar Surface Area | 46.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2,6-dimethyl-2-(4-methyl-3-oxopentyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H25NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JEYMMXXYHADRSB-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.263 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.823 |
| Compound Name | 2,6-Dimethyl-2-(4-methyl-3-oxopentyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.183 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 327.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.761962133333333 |
| Inchi | InChI=1S/C20H25NO3/c1-13(2)17(22)10-12-20(3)11-9-15-18(24-20)14-7-5-6-8-16(14)21(4)19(15)23/h5-8,13H,9-12H2,1-4H3 |
| Smiles | CC(C)C(=O)CCC1(CCC2=C(O1)C3=CC=CC=C3N(C2=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Howii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Simulans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all