(E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)phenyl]-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
Formula:C25H29N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)phenyl]-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)phenyl]-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one |
| MolecularFormula | C25H29N3O4 |
| Smiles | [O-][N+](c(cc1)cc(/C=C/C(c(cc2)ccc2NCC2C(CCCC3)N3CCC2)=O)c1O)=O |
| InChI | InChI=1S/C25H29N3O4/c29-24(12-8-19-16-22(28(31)32)11-13-25(19)30)18-6-9-21(10-7-18)26-17-20-4-3-15-27-14-2-1-5-23(20)27/h6-13,16,20,23,26,30H,1-5,14-15,17H2 |
| InChIK | UQSXZUIQXGYDFO-UHFFFAOYSA-N |
| TotalMolweight | 435.522 |
| Molweight | 435.522 |
| MonoisotopicMass | 435.215807 |
| CLogP | 2.3245 |
| CLogS | -5.337 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 337.13 |
| Relative PSA | 0.21229 |
| PolarSurfaceArea | 98.39 |
| Druglikeness | -2.8885 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 2 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)phenyl]-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one | 2 - (E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)phenyl]-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
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