C191H178N24O37S2 — CID 159067321
5-[3-(1-benzothiophen-2-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(5-ethoxy-2-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(4-methoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylphenyl)-3-oxopropyl]isoindole-1,3-dione (PubChem CID 159067321) has the molecular formula C191H178N24O37S2 and a molecular weight of 3465.79 g/mol. Its IUPAC name is 5-[3-(1-benzothiophen-2-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(5-ethoxy-2-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(4-methoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylphenyl)-3-oxopropyl]isoindole-1,3-dione.
| Compound Name | 5-[3-(1-benzothiophen-2-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(5-ethoxy-2-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(4-methoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylphenyl)-3-oxopropyl]isoindole-1,3-dione |
|---|---|
| PubChem CID | 159067321 |
| Molecular Formula | C191H178N24O37S2 |
| Molecular Weight | 3465.79 g/mol |
| Exact Mass | 3463.22 |
| IUPAC Name | 5-[3-(1-benzothiophen-2-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(5-ethoxy-2-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(4-methoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylphenyl)-3-oxopropyl]isoindole-1,3-dione |
| SMILES | C=C1CCC(N2C(=O)c3ccc(CCC(=O)c4cc5ccccc5s4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(CCC(=O)c4ccc(C)cc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(CCC(=O)c4ccc(OC)cc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(CCC(=O)c4ccc(OCC)cn4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(CCC(=O)c4ccc(OCC)nc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(CCC(=O)c4ccc(OCC)nn4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(CCC(=O)c4ccc(SCC)nn4)cc3C2=O)C(=O)N1.C=C1CC[C@](C)(N2C(=O)c3ccc(CCC(=O)c4ccc(OCC)nn4)cc3C2=O)C(=O)N1 |
| InChI | InChI=1S/C25H20N2O4S.C24H24N4O5.2C24H23N3O5.C24H22N2O5.C24H22N2O4.C23H22N4O5.C23H22N4O4S/c1-14-6-10-19(23(29)26-14)27-24(30)17-9-7-15(12-18(17)25(27)31)8-11-20(28)22-13-16-4-2-3-5-21(16)32-22;1-4-33-20-10-8-18(26-27-20)19(29)9-6-15-5-7-16-17(13-15)22(31)28(21(16)30)24(3)12-11-14(2)25-23(24)32;1-3-32-16-7-9-19(25-13-16)21(28)11-6-15-5-8-17-18(12-15)24(31)27(23(17)30)20-10-4-14(2)26-22(20)29;1-3-32-21-11-7-16(13-25-21)20(28)10-6-15-5-8-17-18(12-15)24(31)27(23(17)30)19-9-4-14(2)26-22(19)29;1-14-3-11-20(22(28)25-14)26-23(29)18-10-4-15(13-19(18)24(26)30)5-12-21(27)16-6-8-17(31-2)9-7-16;1-14-3-8-17(9-4-14)21(27)12-7-16-6-10-18-19(13-16)24(30)26(23(18)29)20-11-5-15(2)25-22(20)28;2*1-3-32-20-11-8-17(25-26-20)19(28)10-6-14-5-7-15-16(12-14)23(31)27(22(15)30)18-9-4-13(2)24-21(18)29/h2-5,7,9,12-13,19H,1,6,8,10-11H2,(H,26,29);5,7-8,10,13H,2,4,6,9,11-12H2,1,3H3,(H,25,32);5,7-9,12-13,20H,2-4,6,10-11H2,1H3,(H,26,29);5,7-8,11-13,19H,2-4,6,9-10H2,1H3,(H,26,29);4,6-10,13,20H,1,3,5,11-12H2,2H3,(H,25,28);3-4,6,8-10,13,20H,2,5,7,11-12H2,1H3,(H,25,28);2*5,7-8,11-12,18H,2-4,6,9-10H2,1H3,(H,24,29)/t;24-;;;;;;/m.0....../s1 |
| InChIKey | JZFIZWVIYHOSHP-SPIZFORDSA-N |
| XLogP | 22.91 |
| TPSA | 817.67 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 254 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3465.79 |
| LogP ≤ 5 | 22.91 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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