(7-Hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-(4-methoxyphenyl)methanone
PubChem CID: 183656
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| Compound Synonyms | Velucryptine, 123825-69-4, (7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-(4-methoxyphenyl)methanone, DTXSID50154103, Methanone, (3,4-dihydro-7-hydroxy-6-methoxy-1-isoquinolinyl)(4-methoxyphenyl)- |
|---|---|
| Topological Polar Surface Area | 68.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-(4-methoxyphenyl)methanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C18H17NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASTOIWBYEXCYLL-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.401 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.608 |
| Compound Name | (7-Hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-(4-methoxyphenyl)methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 311.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 311.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4295763565217388 |
| Inchi | InChI=1S/C18H17NO4/c1-22-13-5-3-11(4-6-13)18(21)17-14-10-15(20)16(23-2)9-12(14)7-8-19-17/h3-6,9-10,20H,7-8H2,1-2H3 |
| Smiles | COC1=CC=C(C=C1)C(=O)C2=NCCC3=CC(=C(C=C32)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients