4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
Formula:C26H27N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is a drug-like molecule.
| MolName | 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one |
| MolecularFormula | C26H27N3O6 |
| Smiles | [O-][N+](c1ccc(C(C(C(/C=C/c2ccccc2)=O)=C2O)N(CCCN3CCOCC3)C2=O)cc1)=O |
| InChI | InChI=1S/C26H27N3O6/c30-22(12-7-19-5-2-1-3-6-19)23-24(20-8-10-21(11-9-20)29(33)34)28(26(32)25(23)31)14-4-13-27-15-17-35-18-16-27/h1-3,5-12,24,31H,4,13-18H2/t24-/m1/s1 |
| InChIK | RHZOJQDQSUJMHP-XMMPIXPASA-N |
| TotalMolweight | 477.515 |
| Molweight | 477.515 |
| MonoisotopicMass | 477.189987 |
| CLogP | 0.7199 |
| CLogS | -3.078 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 360.38 |
| Relative PSA | 0.24058 |
| PolarSurfaceArea | 115.9 |
| Druglikeness | -0.16238 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! 4-acyl-3-azoline-2-one-3-ol |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one | 2 - 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
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