(4E,5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C25H29N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H29N3O6 |
| Smiles | CCN(CC)CCCN([C@H](/C(/C1=O)=C(/c2cc(OC)ccc2)\O)c(cc2)ccc2[N+]([O-])=O)C1=O |
| InChI | InChI=1S/C25H29N3O6/c1-4-26(5-2)14-7-15-27-22(17-10-12-19(13-11-17)28(32)33)21(24(30)25(27)31)23(29)18-8-6-9-20(16-18)34-3/h6,8-13,16,22,29H,4-5,7,14-15H2,1-3H3/t22-/m0/s1 |
| InChIK | WHFHTAYBCCACGB-QFIPXVFZSA-N |
| TotalMolweight | 467.52 |
| Molweight | 467.52 |
| MonoisotopicMass | 467.205637 |
| CLogP | 0.8005 |
| CLogS | -2.919 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 356.64 |
| Relative PSA | 0.2431 |
| PolarSurfaceArea | 115.9 |
| Druglikeness | -1.4228 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.44118 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
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