(E)-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
Formula:C28H28N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one |
| MolecularFormula | C28H28N4O3 |
| Smiles | [O-][N+](c(ccc(N(CC1)CCN1C(/C=C/c1ccccc1)=O)c1)c1N(CC1)Cc2c1cccc2)=O |
| InChI | InChI=1S/C28H28N4O3/c33-28(13-10-22-6-2-1-3-7-22)30-18-16-29(17-19-30)25-11-12-26(32(34)35)27(20-25)31-15-14-23-8-4-5-9-24(23)21-31/h1-13,20H,14-19,21H2 |
| InChIK | AIQOLHXZFQDCTK-UHFFFAOYSA-N |
| TotalMolweight | 468.555 |
| Molweight | 468.555 |
| MonoisotopicMass | 468.216141 |
| CLogP | 3.56 |
| CLogS | -5.211 |
| H Acceptors | 7 |
| TotalSurfaceArea | 360.92 |
| Relative PSA | 0.14992 |
| PolarSurfaceArea | 72.61 |
| Druglikeness | 0.485 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 2 |
| Aromatic Amines | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one | 2 - (E)-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
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