(4'S,6'S,8S)-6'-methoxy-4'-(methylamino)-6-(3-methylbutyl)spiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,3'-cyclohexene]-7-one
PubChem CID: 145956939
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| Compound Synonyms | CHEMBL4160856, BDBM50278117 |
|---|---|
| Topological Polar Surface Area | 60.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4'S,6'S,8S)-6'-methoxy-4'-(methylamino)-6-(3-methylbutyl)spiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,3'-cyclohexene]-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H30N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CQOYITPPZPOWPR-BUVFEPMLSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.813 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.714 |
| Compound Name | (4'S,6'S,8S)-6'-methoxy-4'-(methylamino)-6-(3-methylbutyl)spiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,3'-cyclohexene]-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.221 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 386.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.658721828571429 |
| Inchi | InChI=1S/C22H30N2O4/c1-14(2)6-8-24-12-15-9-18-19(28-13-27-18)11-17(15)22(21(24)25)7-5-16(26-4)10-20(22)23-3/h5,7,9,11,14,16,20,23H,6,8,10,12-13H2,1-4H3/t16-,20+,22+/m1/s1 |
| Smiles | CC(C)CCN1CC2=CC3=C(C=C2[C@@]4(C1=O)C=C[C@H](C[C@@H]4NC)OC)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Carinata (Plant) Rel Props:Source_db:cmaup_ingredients