ethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
Formula:C23H28NO5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
ethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is a drug-like molecule.
| MolName | ethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate |
| MolecularFormula | C23H28NO5Br |
| Smiles | CCOC(C([C@@H]1c(c(OC)c2)cc(OC)c2Br)=C(C)NC(CC(C)(C)C2)=C1C2=O)=O |
| InChI | InChI=1S/C23H28BrNO5/c1-7-30-22(27)19-12(2)25-15-10-23(3,4)11-16(26)21(15)20(19)13-8-18(29-6)14(24)9-17(13)28-5/h8-9,20,25H,7,10-11H2,1-6H3/t20-/m0/s1 |
| InChIK | GKOHMXPVUVCXIR-FQEVSTJZSA-N |
| TotalMolweight | 478.381 |
| Molweight | 478.381 |
| MonoisotopicMass | 477.115085 |
| CLogP | 4.5988 |
| CLogS | -4.954 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 325.44 |
| Relative PSA | 0.20753 |
| PolarSurfaceArea | 73.86 |
| Druglikeness | -4.1829 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.36667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 14 |
| Symmetricatoms | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - ethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate | 2 - ethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
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