(4S,7R)-2-amino-4-(3-chlorophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Formula:C29H23N4O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4S,7R)-2-amino-4-(3-chlorophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is not a drug-like molecule.
| MolName | (4S,7R)-2-amino-4-(3-chlorophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile |
| MolecularFormula | C29H23N4O3Cl |
| Smiles | Cc(ccc([N+]([O-])=O)c1)c1N(C(C[C@H](C1)c2ccccc2)=C([C@H]2c3cccc(Cl)c3)C1=O)C(N)=C2C#N |
| InChI | InChI=1S/C29H23ClN4O3/c1-17-10-11-22(34(36)37)15-24(17)33-25-13-20(18-6-3-2-4-7-18)14-26(35)28(25)27(23(16-31)29(33)32)19-8-5-9-21(30)12-19/h2-12,15,20,27H,13-14,32H2,1H3/t20-,27-/m0/s1 |
| InChIK | HOAKQWJHPHMEJG-DCFHFQCYSA-N |
| TotalMolweight | 510.98 |
| Molweight | 510.98 |
| MonoisotopicMass | 510.145868 |
| CLogP | 4.0177 |
| CLogS | -9.059 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 373.77 |
| Relative PSA | 0.20291 |
| PolarSurfaceArea | 115.94 |
| Druglikeness | -6.8876 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; aromatic nitro |
| Shape Index | 0.35135 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (4S,7R)-2-amino-4-(3-chlorophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile | 2 - (4S,7R)-2-amino-4-(3-chlorophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
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