(11bS)-11b-[(E)-2-(4-nitrophenyl)ethenyl]-3,4,6,7-tetrahydro-1H-pyrimido[2,1-a]isoquinolin-2-one
Formula:C20H19N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(11bS)-11b-[(E)-2-(4-nitrophenyl)ethenyl]-3,4,6,7-tetrahydro-1H-pyrimido[2,1-a]isoquinolin-2-one is a drug-like molecule.
| MolName | (11bS)-11b-[(E)-2-(4-nitrophenyl)ethenyl]-3,4,6,7-tetrahydro-1H-pyrimido[2,1-a]isoquinolin-2-one |
| MolecularFormula | C20H19N3O3 |
| Smiles | [O-][N+](c1ccc(/C=C/[C@](c2c(CC3)cccc2)(N2)N3CCC2=O)cc1)=O |
| InChI | InChI=1S/C20H19N3O3/c24-19-11-14-22-13-10-16-3-1-2-4-18(16)20(22,21-19)12-9-15-5-7-17(8-6-15)23(25)26/h1-9,12H,10-11,13-14H2,(H,21,24)/t20-/m0/s1 |
| InChIK | MHAWHZHDAHQJNW-FQEVSTJZSA-N |
| TotalMolweight | 349.389 |
| Molweight | 349.389 |
| MonoisotopicMass | 349.142642 |
| CLogP | 1.6546 |
| CLogS | -3.16 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 261.15 |
| Relative PSA | 0.22389 |
| PolarSurfaceArea | 78.16 |
| Druglikeness | -0.78893 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (11bS)-11b-[(E)-2-(4-nitrophenyl)ethenyl]-3,4,6,7-tetrahydro-1H-pyrimido[2,1-a]isoquinolin-2-one | 2 - (11bS)-11b-[(E)-2-(4-nitrophenyl)ethenyl]-3,4,6,7-tetrahydro-1H-pyrimido[2,1-a]isoquinolin-2-one
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