ethyl (4R)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(3-methoxy-4-propoxyphenyl)-4H-pyran-3-carboxylate
Formula:C23H28N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
ethyl (4R)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(3-methoxy-4-propoxyphenyl)-4H-pyran-3-carboxylate is a drug-like molecule.
| MolName | ethyl (4R)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(3-methoxy-4-propoxyphenyl)-4H-pyran-3-carboxylate |
| MolecularFormula | C23H28N2O7 |
| Smiles | CCCOc(ccc([C@@H]1C(C#N)=C(N)OC(CC(OCC)=O)=C1C(OCC)=O)c1)c1OC |
| InChI | InChI=1S/C23H28N2O7/c1-5-10-31-16-9-8-14(11-17(16)28-4)20-15(13-24)22(25)32-18(12-19(26)29-6-2)21(20)23(27)30-7-3/h8-9,11,20H,5-7,10,12,25H2,1-4H3/t20-/m1/s1 |
| InChIK | UYHWAFXMFJSNOX-HXUWFJFHSA-N |
| TotalMolweight | 444.482 |
| Molweight | 444.482 |
| MonoisotopicMass | 444.189653 |
| CLogP | 2.9757 |
| CLogS | -5.343 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 351.67 |
| Relative PSA | 0.29832 |
| PolarSurfaceArea | 130.1 |
| Druglikeness | -14.1 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 12 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 15 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - ethyl (4R)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(3-methoxy-4-propoxyphenyl)-4H-pyran-3-carboxylate | 2 - ethyl (4R)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(3-methoxy-4-propoxyphenyl)-4H-pyran-3-carboxylate
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