methyl 2-[6-(6,8-dimethyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]acetate
PubChem CID: 5316091
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| Topological Polar Surface Area | 66.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[6-(6,8-dimethyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H23NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QTJGELCKRFLMOF-UHFFFAOYSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.938 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.184 |
| Compound Name | methyl 2-[6-(6,8-dimethyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 397.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 397.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.280354296551725 |
| Inchi | InChI=1S/C22H23NO6/c1-12-14-4-5-17-22(29-11-26-17)16(14)9-23(2)21(12)15-8-19-18(27-10-28-19)6-13(15)7-20(24)25-3/h4-6,8,12,21H,7,9-11H2,1-3H3 |
| Smiles | CC1C(N(CC2=C1C=CC3=C2OCO3)C)C4=CC5=C(C=C4CC(=O)OC)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Incisa (Plant) Rel Props:Source_db:cmaup_ingredients