(4E,5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
Formula:C27H32N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione |
| MolecularFormula | C27H32N2O7 |
| Smiles | COc1cccc(/C(/O)=C(/[C@H](c(cccc2OC)c2OC)N(CCCN2CCOCC2)C2=O)\C2=O)c1 |
| InChI | InChI=1S/C27H32N2O7/c1-33-19-8-4-7-18(17-19)24(30)22-23(20-9-5-10-21(34-2)26(20)35-3)29(27(32)25(22)31)12-6-11-28-13-15-36-16-14-28/h4-5,7-10,17,23,30H,6,11-16H2,1-3H3/t23-/m1/s1 |
| InChIK | ICQJISONFDKGGJ-HSZRJFAPSA-N |
| TotalMolweight | 496.558 |
| Molweight | 496.558 |
| MonoisotopicMass | 496.220953 |
| CLogP | 1.8523 |
| CLogS | -1.962 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 376.99 |
| Relative PSA | 0.22887 |
| PolarSurfaceArea | 97.77 |
| Druglikeness | 0.8507 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 17 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
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