(S)-6,7-dimethoxy-1-(para-methoxyphenylmethyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID: 10969027
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| Compound Synonyms | SCHEMBL4245372, CHEMBL1186448, GXTUEUWFEKEQHJ-KRWDZBQOSA-N, (S)-6,7-dimethoxy-1-(para-methoxyphenylmethyl)-1,2,3,4-tetrahydroisoquinoline |
|---|---|
| Topological Polar Surface Area | 39.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 357.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C19H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GXTUEUWFEKEQHJ-KRWDZBQOSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.662 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.014 |
| Compound Name | (S)-6,7-dimethoxy-1-(para-methoxyphenylmethyl)-1,2,3,4-tetrahydroisoquinoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 313.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 313.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8740483565217394 |
| Inchi | InChI=1S/C19H23NO3/c1-21-15-6-4-13(5-7-15)10-17-16-12-19(23-3)18(22-2)11-14(16)8-9-20-17/h4-7,11-12,17,20H,8-10H2,1-3H3/t17-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)C[C@H]2C3=CC(=C(C=C3CCN2)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Seriphidium Finitum (Plant) Rel Props:Source_db:cmaup_ingredients