(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
Formula:C25H26N2O6
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione |
| MolecularFormula | C25H26N2O6 |
| Smiles | O/C(/c(cc1)cc2c1OCO2)=C(/C(c1ccccc1)N(CCCN1CCOCC1)C1=O)\C1=O |
| InChI | InChI=1S/C25H26N2O6/c28-23(18-7-8-19-20(15-18)33-16-32-19)21-22(17-5-2-1-3-6-17)27(25(30)24(21)29)10-4-9-26-11-13-31-14-12-26/h1-3,5-8,15,22,28H,4,9-14,16H2/t22-/m0/s1 |
| InChIK | YDJHIXCTVPXJQQ-QFIPXVFZSA-N |
| TotalMolweight | 450.489 |
| Molweight | 450.489 |
| MonoisotopicMass | 450.179088 |
| CLogP | 2.1737 |
| CLogS | -2.619 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 330.47 |
| Relative PSA | 0.23082 |
| PolarSurfaceArea | 88.54 |
| Druglikeness | 0.78318 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 14 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione | 2 - (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
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