[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (E)-4-oxo-4-phenylbut-2-enoate
Formula:C20H26NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (E)-4-oxo-4-phenylbut-2-enoate is a drug-like molecule.
| MolName | [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (E)-4-oxo-4-phenylbut-2-enoate |
| MolecularFormula | C20H26NO3 |
| Smiles | O=C(/C=C/C(OC[C@@H]1[C@@H](CCCC2)[NH+]2CCC1)=O)c1ccccc1 |
| InChI | InChI=1S/C20H25NO3/c22-19(16-7-2-1-3-8-16)11-12-20(23)24-15-17-9-6-14-21-13-5-4-10-18(17)21/h1-3,7-8,11-12,17-18H,4-6,9-10,13-15H2/p+1/t17-,18-/m1/s1 |
| InChIK | IIAHFBKBTSDKEN-QZTJIDSGSA-O |
| TotalMolweight | 328.43 |
| Molweight | 328.43 |
| MonoisotopicMass | 328.191269 |
| CLogP | 0.7968 |
| CLogS | -3.488 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 277.68 |
| Relative PSA | 0.19328 |
| PolarSurfaceArea | 47.81 |
| Druglikeness | -6.5663 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 3 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (E)-4-oxo-4-phenylbut-2-enoate | 2 - [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (E)-4-oxo-4-phenylbut-2-enoate
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