(1S)-6,7-dimethoxy-2-methyl-6'-methylidenespiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]
PubChem CID: 13892208
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| Topological Polar Surface Area | 40.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-6,7-dimethoxy-2-methyl-6'-methylidenespiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole] |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JRHBRSNGMLYULO-QFIPXVFZSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.346 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.016 |
| Compound Name | (1S)-6,7-dimethoxy-2-methyl-6'-methylidenespiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole] |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 365.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 365.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.50754868888889 |
| Inchi | InChI=1S/C22H23NO4/c1-13-15-5-6-18-21(27-12-26-18)16(15)11-22(13)17-10-20(25-4)19(24-3)9-14(17)7-8-23(22)2/h5-6,9-10H,1,7-8,11-12H2,2-4H3/t22-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@@]13CC4=C(C3=C)C=CC5=C4OCO5)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Ochotensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Corydalis Solida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all