C185H176Cl2F4N18O30 — CID 160819230
5-[3-(3,4-dichlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-fluorophenyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(furan-2-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxooctyl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-5-[3-(4-methylphenyl)-3-oxopropyl]isoindole-1,3-dione;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-5-(3-oxo-3-pyridin-2-ylpropyl)isoindole-1,3-dione;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione (PubChem CID 160819230) has the molecular formula C185H176Cl2F4N18O30 and a molecular weight of 3278.44 g/mol. Its IUPAC name is 5-[3-(3,4-dichlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-fluorophenyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(furan-2-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxooctyl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-5-[3-(4-methylphenyl)-3-oxopropyl]isoindole-1,3-dione;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-5-(3-oxo-3-pyridin-2-ylpropyl)isoindole-1,3-dione;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione.
| Compound Name | 5-[3-(3,4-dichlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-fluorophenyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(furan-2-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxooctyl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-5-[3-(4-methylphenyl)-3-oxopropyl]isoindole-1,3-dione;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-5-(3-oxo-3-pyridin-2-ylpropyl)isoindole-1,3-dione;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione |
|---|---|
| PubChem CID | 160819230 |
| Molecular Formula | C185H176Cl2F4N18O30 |
| Molecular Weight | 3278.44 g/mol |
| Exact Mass | 3275.21 |
| IUPAC Name | 5-[3-(3,4-dichlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-fluorophenyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(furan-2-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxooctyl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-5-[3-(4-methylphenyl)-3-oxopropyl]isoindole-1,3-dione;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-5-(3-oxo-3-pyridin-2-ylpropyl)isoindole-1,3-dione;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione |
| SMILES | C=C1CCC(N2Cc3cc(CCC(=O)CCCCC)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(Cl)c(Cl)c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(OC(F)(F)F)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccco4)ccc3C2=O)C(=O)N1.C=C1CC[C@](C)(N2C(=O)c3ccc(CCC(=O)c4ccc(C)cc4)cc3C2=O)C(=O)N1.C=C1CC[C@](C)(N2C(=O)c3ccc(CCC(=O)c4ccc(F)cc4)cc3C2=O)C(=O)N1.C=C1CC[C@](C)(N2C(=O)c3ccc(CCC(=O)c4ccccn4)cc3C2=O)C(=O)N1.C=C1CC[C@](C)(N2C(=O)c3ccc(CCC(=O)c4ccncc4)cc3C2=O)C(=O)N1 |
| InChI | InChI=1S/C25H24N2O4.C24H21F3N2O4.C24H21FN2O4.C23H20Cl2N2O3.2C23H21N3O4.C22H28N2O3.C21H20N2O4/c1-15-4-8-18(9-5-15)21(28)11-7-17-6-10-19-20(14-17)23(30)27(22(19)29)25(3)13-12-16(2)26-24(25)31;1-14-2-10-20(22(31)28-14)29-13-17-12-15(3-9-19(17)23(29)32)4-11-21(30)16-5-7-18(8-6-16)33-24(25,26)27;1-14-11-12-24(2,23(31)26-14)27-21(29)18-9-3-15(13-19(18)22(27)30)4-10-20(28)16-5-7-17(25)8-6-16;1-13-2-8-20(22(29)26-13)27-12-16-10-14(3-6-17(16)23(27)30)4-9-21(28)15-5-7-18(24)19(25)11-15;1-14-7-10-23(2,22(30)25-14)26-20(28)17-5-3-15(13-18(17)21(26)29)4-6-19(27)16-8-11-24-12-9-16;1-14-10-11-23(2,22(30)25-14)26-20(28)16-8-6-15(13-17(16)21(26)29)7-9-19(27)18-5-3-4-12-24-18;1-3-4-5-6-18(25)10-8-16-9-11-19-17(13-16)14-24(22(19)27)20-12-7-15(2)23-21(20)26;1-13-4-8-17(20(25)22-13)23-12-15-11-14(5-7-16(15)21(23)26)6-9-18(24)19-3-2-10-27-19/h4-6,8-10,14H,2,7,11-13H2,1,3H3,(H,26,31);3,5-9,12,20H,1-2,4,10-11,13H2,(H,28,31);3,5-9,13H,1,4,10-12H2,2H3,(H,26,31);3,5-7,10-11,20H,1-2,4,8-9,12H2,(H,26,29);3,5,8-9,11-13H,1,4,6-7,10H2,2H3,(H,25,30);3-6,8,12-13H,1,7,9-11H2,2H3,(H,25,30);9,11,13,20H,2-8,10,12,14H2,1H3,(H,23,26);2-3,5,7,10-11,17H,1,4,6,8-9,12H2,(H,22,25)/t25-;;24-;;2*23-;;/m0.0.00../s1 |
| InChIKey | SFHULVIGZICIPO-USMNZAKESA-N |
| XLogP | 27.43 |
| TPSA | 648.27 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 239 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3278.44 |
| LogP ≤ 5 | 27.43 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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