(1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-ol
PubChem CID: 54579939
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| Compound Synonyms | (1S)-juziphine, CHEMBL1258286 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 440.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-ol, 2,2,2-trifluoroacetic acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C20H22F3NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KBUDZZRXWSJABG-RSAXXLAASA-N |
| Fcsp3 | 0.35 |
| Logs | -2.173 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.428 |
| Compound Name | (1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-ol, 2,2,2-trifluoroacetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 413.145 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.145 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 413.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4973372965517244 |
| Inchi | InChI=1S/C18H21NO3.C2HF3O2/c1-19-10-9-13-5-8-16(22-2)18(21)17(13)15(19)11-12-3-6-14(20)7-4-12, 3-2(4,5)1(6)7/h3-8,15,20-21H,9-11H2,1-2H3, (H,6,7)/t15-, /m0./s1 |
| Smiles | CN1CCC2=C([C@@H]1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O.C(=O)(C(F)(F)F)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neolitsea Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all