C137H156N32O18 — CID 157190343
tert-butyl 4-[4-[4-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidine-1-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (PubChem CID 157190343) has the molecular formula C137H156N32O18 and a molecular weight of 2538.96 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidine-1-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.
| Compound Name | tert-butyl 4-[4-[4-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidine-1-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione |
|---|---|
| PubChem CID | 157190343 |
| Molecular Formula | C137H156N32O18 |
| Molecular Weight | 2538.96 g/mol |
| Exact Mass | 2537.23 |
| IUPAC Name | tert-butyl 4-[4-[4-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidine-1-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione |
| SMILES | C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C6CCN(C(=O)OC(C)(C)C)CC6)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C6CCN(c7ccc(C)cn7)CC6)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C6CCN(c7cncc(C)n7)CC6)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)c6cccc(Cn7cccn7)c6)CC5)c4)c3C2=O)C(=O)N1 |
| InChI | InChI=1S/C35H40N8O4.C34H39N9O4.C34H34N8O4.C34H43N7O6/c1-22-6-9-30(37-18-22)40-14-10-25(11-15-40)33(45)41-16-12-26(13-17-41)42-21-24(20-38-42)19-36-28-5-3-4-27-31(28)35(47)43(34(27)46)29-8-7-23(2)39-32(29)44;1-21-6-7-28(31(44)39-21)43-33(46)26-4-3-5-27(30(26)34(43)47)36-17-23-18-37-42(20-23)25-10-14-41(15-11-25)32(45)24-8-12-40(13-9-24)29-19-35-16-22(2)38-29;1-22-9-10-29(31(43)38-22)42-33(45)27-7-3-8-28(30(27)34(42)46)35-18-24-19-37-41(21-24)26-11-15-39(16-12-26)32(44)25-6-2-5-23(17-25)20-40-14-4-13-36-40;1-21-8-9-27(29(42)37-21)41-31(44)25-6-5-7-26(28(25)32(41)45)35-18-22-19-36-40(20-22)24-12-16-38(17-13-24)30(43)23-10-14-39(15-11-23)33(46)47-34(2,3)4/h3-6,9,18,20-21,25-26,29,36H,2,7-8,10-17,19H2,1H3,(H,39,44);3-5,16,18-20,24-25,28,36H,1,6-15,17H2,2H3,(H,39,44);2-8,13-14,17,19,21,26,29,35H,1,9-12,15-16,18,20H2,(H,38,43);5-7,19-20,23-24,27,35H,1,8-18H2,2-4H3,(H,37,42) |
| InChIKey | APPVVJXMFLMTNG-UHFFFAOYSA-N |
| XLogP | 14.03 |
| TPSA | 559.07 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 187 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2538.96 |
| LogP ≤ 5 | 14.03 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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