(5S)-4-methoxy-3-methyl-5-octyl-2,5,6,7-tetrahydroisoquinoline-1,8-dione
PubChem CID: 15410975
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| Topological Polar Surface Area | 55.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-4-methoxy-3-methyl-5-octyl-2,5,6,7-tetrahydroisoquinoline-1,8-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C19H29NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQHHGSWNKZJRQQ-AWEZNQCLSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -4.016 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.016 |
| Compound Name | (5S)-4-methoxy-3-methyl-5-octyl-2,5,6,7-tetrahydroisoquinoline-1,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 319.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.215 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 319.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.246702478260869 |
| Inchi | InChI=1S/C19H29NO3/c1-4-5-6-7-8-9-10-14-11-12-15(21)17-16(14)18(23-3)13(2)20-19(17)22/h14H,4-12H2,1-3H3,(H,20,22)/t14-/m0/s1 |
| Smiles | CCCCCCCC[C@H]1CCC(=O)C2=C1C(=C(NC2=O)C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Passiflora Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients