Methyl 11-ethyl-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
PubChem CID: 5320331
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| Topological Polar Surface Area | 67.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 11-ethyl-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C22H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GAFRJVYOKFJQKI-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -5.621 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.732 |
| Compound Name | Methyl 11-ethyl-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7628242285714295 |
| Inchi | InChI=1S/C22H24N2O4/c1-4-13-14-6-8-17(25)24-10-9-22(20(14)24)15-7-5-12(27-2)11-16(15)23-19(22)18(13)21(26)28-3/h5-8,11,13-14,20,23H,4,9-10H2,1-3H3 |
| Smiles | CCC1C2C=CC(=O)N3C2C4(CC3)C5=C(C=C(C=C5)OC)NC4=C1C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Annona Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glaucium Oxylobum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Liriodendron Tulipifera (Plant) Rel Props:Source_db:cmaup_ingredients