3-chloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
Formula:C28H24N3O4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-chloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione is not a drug-like molecule.
| MolName | 3-chloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione |
| MolecularFormula | C28H24N3O4Cl |
| Smiles | Cc(cc1)cc(N(C(C(Nc2cc(C(N(CC3)Cc4c3cccc4)=O)ccc2)=C2Cl)=O)C2=O)c1OC |
| InChI | InChI=1S/C28H24ClN3O4/c1-17-10-11-23(36-2)22(14-17)32-27(34)24(29)25(28(32)35)30-21-9-5-8-19(15-21)26(33)31-13-12-18-6-3-4-7-20(18)16-31/h3-11,14-15,30H,12-13,16H2,1-2H3 |
| InChIK | DICLBAUVWQDQFE-UHFFFAOYSA-N |
| TotalMolweight | 501.969 |
| Molweight | 501.969 |
| MonoisotopicMass | 501.145534 |
| CLogP | 3.8178 |
| CLogS | -5.872 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 365.23 |
| Relative PSA | 0.18531 |
| PolarSurfaceArea | 78.95 |
| Druglikeness | 3.4836 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 2-halo-enone; 3-halo-enone |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Amides | 2 |
| StereoCon |
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1 - 3-chloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione | 2 - 3-chloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
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