9-(3,4,5-trimethoxyphenyl)-6,9-dihydro[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(5H)-one
PubChem CID: 3745250
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| Compound Synonyms | CHEMBL108329, CHEMBL390273, SCHEMBL7008497, STK354502, AKOS005442168, 9-(3,4,5-trimethoxyphenyl)-6,9-dihydro[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(5H)-one |
|---|---|
| Topological Polar Surface Area | 84.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C21H19NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SNGJBEACTWOCGA-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -5.084 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.581 |
| Compound Name | 9-(3,4,5-trimethoxyphenyl)-6,9-dihydro[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(5H)-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 397.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 397.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.028081496551725 |
| Inchi | InChI=1S/C21H19NO7/c1-24-16-4-10(5-17(25-2)20(16)26-3)18-11-6-14-15(29-9-28-14)7-12(11)22-13-8-27-21(23)19(13)18/h4-7,18,22H,8-9H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3=CC4=C(C=C3NC5=C2C(=O)OC5)OCO4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients