C267H275N25O33S2 — CID 159168316
5-[4-(4-tert-butylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-(4-ethylsulfanylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-(3-isoquinolin-6-yl-3-oxopropyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-(3-isoquinolin-7-yl-3-oxopropyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(4-propan-2-ylphenyl)butyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-3-quinolin-7-ylpropyl)-3H-isoindol-1-one;sulfur dioxide (PubChem CID 159168316) has the molecular formula C267H275N25O33S2 and a molecular weight of 4426.41 g/mol. Its IUPAC name is 5-[4-(4-tert-butylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-(4-ethylsulfanylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-(3-isoquinolin-6-yl-3-oxopropyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-(3-isoquinolin-7-yl-3-oxopropyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(4-propan-2-ylphenyl)butyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-3-quinolin-7-ylpropyl)-3H-isoindol-1-one;sulfur dioxide.
| Compound Name | 5-[4-(4-tert-butylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-(4-ethylsulfanylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-(3-isoquinolin-6-yl-3-oxopropyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-(3-isoquinolin-7-yl-3-oxopropyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(4-propan-2-ylphenyl)butyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-3-quinolin-7-ylpropyl)-3H-isoindol-1-one;sulfur dioxide |
|---|---|
| PubChem CID | 159168316 |
| Molecular Formula | C267H275N25O33S2 |
| Molecular Weight | 4426.41 g/mol |
| Exact Mass | 4423.01 |
| IUPAC Name | 5-[4-(4-tert-butylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-(4-ethylsulfanylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-(3-isoquinolin-6-yl-3-oxopropyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-(3-isoquinolin-7-yl-3-oxopropyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(4-propan-2-ylphenyl)butyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-3-quinolin-7-ylpropyl)-3H-isoindol-1-one;sulfur dioxide |
| SMILES | C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(C(C)(C)C)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(C(C)C)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(C)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(SCC)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc5c(c4)CCO5)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc5c(c4)CN(C)CC5)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc5c(c4)CN(CC(C)C)CC5)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc5cccnc5c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc5ccncc5c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc5cnccc5c4)ccc3C2=O)C(=O)N1.O=S=O |
| InChI | InChI=1S/C30H35N3O3.C28H32N2O3.C27H29N3O3.C27H30N2O3.3C26H23N3O3.C26H26N2O4.C26H28N2O3S.C25H26N2O3.O2S/c1-19(2)16-32-13-12-22-7-8-23(15-24(22)17-32)28(34)11-6-21-5-9-26-25(14-21)18-33(30(26)36)27-10-4-20(3)31-29(27)35;1-18-5-14-25(26(32)29-18)30-17-21-15-19(9-13-24(21)27(30)33)8-12-23(31)16-20-6-10-22(11-7-20)28(2,3)4;1-17-3-9-24(26(32)28-17)30-16-22-13-18(4-8-23(22)27(30)33)5-10-25(31)20-7-6-19-11-12-29(2)15-21(19)14-20;1-17(2)21-9-5-20(6-10-21)15-23(30)11-7-19-8-12-24-22(14-19)16-29(27(24)32)25-13-4-18(3)28-26(25)31;1-16-2-8-23(25(31)28-16)29-15-21-12-17(3-7-22(21)26(29)32)4-9-24(30)19-5-6-20-14-27-11-10-18(20)13-19;1-16-2-8-23(25(31)28-16)29-15-21-12-17(3-7-22(21)26(29)32)4-9-24(30)19-6-5-18-10-11-27-14-20(18)13-19;1-16-4-10-23(25(31)28-16)29-15-20-13-17(5-9-21(20)26(29)32)6-11-24(30)19-8-7-18-3-2-12-27-22(18)14-19;1-16-2-8-23(25(30)27-16)28-15-20-12-17(4-7-22(20)26(28)31)3-6-21(29)14-18-5-9-24-19(13-18)10-11-32-24;1-3-32-22-10-6-19(7-11-22)15-21(29)9-5-18-8-12-23-20(14-18)16-28(26(23)31)24-13-4-17(2)27-25(24)30;1-16-3-6-19(7-4-16)14-21(28)10-8-18-9-11-22-20(13-18)15-27(25(22)30)23-12-5-17(2)26-24(23)29;1-3-2/h5,7-9,14-15,19,27H,3-4,6,10-13,16-18H2,1-2H3,(H,31,35);6-7,9-11,13,15,25H,1,5,8,12,14,16-17H2,2-4H3,(H,29,32);4,6-8,13-14,24H,1,3,5,9-12,15-16H2,2H3,(H,28,32);5-6,8-10,12,14,17,25H,3-4,7,11,13,15-16H2,1-2H3,(H,28,31);2*3,5-7,10-14,23H,1-2,4,8-9,15H2,(H,28,31);2-3,5,7-9,12-14,23H,1,4,6,10-11,15H2,(H,28,31);4-5,7,9,12-13,23H,1-3,6,8,10-11,14-15H2,(H,27,30);6-8,10-12,14,24H,2-5,9,13,15-16H2,1H3,(H,27,30);3-4,6-7,9,11,13,23H,2,5,8,10,12,14-15H2,1H3,(H,26,29); |
| InChIKey | KLIYZBKTFSOXMF-UHFFFAOYSA-N |
| XLogP | 37.90 |
| TPSA | 753.32 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 60 |
| Heavy Atoms | 327 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4426.41 |
| LogP ≤ 5 | 37.90 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 39 |