2-cyano-N-cyclohexyl-2-[3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]quinoxalin-2-yl]acetamide
Formula:C30H34N6O
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
2-cyano-N-cyclohexyl-2-[3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]quinoxalin-2-yl]acetamide is a drug-like molecule.
| MolName | 2-cyano-N-cyclohexyl-2-[3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]quinoxalin-2-yl]acetamide |
| MolecularFormula | C30H34N6O |
| Smiles | N#CC(C(NC1CCCCC1)=O)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C30H34N6O/c31-22-25(30(37)32-24-13-5-2-6-14-24)28-29(34-27-16-8-7-15-26(27)33-28)36-20-18-35(19-21-36)17-9-12-23-10-3-1-4-11-23/h1,3-4,7-12,15-16,24-25H,2,5-6,13-14,17-21H2,(H,32,37)/t25-/m1/s1 |
| InChIK | KLXRTCSMAMQGPJ-RUZDIDTESA-N |
| TotalMolweight | 494.641 |
| Molweight | 494.641 |
| MonoisotopicMass | 494.279409 |
| CLogP | 4.126 |
| CLogS | -5.476 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 398.76 |
| Relative PSA | 0.16827 |
| PolarSurfaceArea | 85.15 |
| Druglikeness | -1.1911 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54054 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 13 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - 2-cyano-N-cyclohexyl-2-[3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]quinoxalin-2-yl]acetamide | 2 - 2-cyano-N-cyclohexyl-2-[3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]quinoxalin-2-yl]acetamide
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