C141H151N33O20 — CID 157325559
4-[[1-(1-adamantyl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[(1-cyclohexylpyrazol-4-yl)methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-(1-methylpyrazol-3-yl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-(oxan-4-yl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methylamino]isoindole-1,3-dione (PubChem CID 157325559) has the molecular formula C141H151N33O20 and a molecular weight of 2627.97 g/mol. Its IUPAC name is 4-[[1-(1-adamantyl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[(1-cyclohexylpyrazol-4-yl)methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-(1-methylpyrazol-3-yl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-(oxan-4-yl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methylamino]isoindole-1,3-dione.
| Compound Name | 4-[[1-(1-adamantyl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[(1-cyclohexylpyrazol-4-yl)methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-(1-methylpyrazol-3-yl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-(oxan-4-yl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methylamino]isoindole-1,3-dione |
|---|---|
| PubChem CID | 157325559 |
| Molecular Formula | C141H151N33O20 |
| Molecular Weight | 2627.97 g/mol |
| Exact Mass | 2626.18 |
| IUPAC Name | 4-[[1-(1-adamantyl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[(1-cyclohexylpyrazol-4-yl)methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-(1-methylpyrazol-3-yl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-(oxan-4-yl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-(oxetan-3-yl)pyrazol-4-yl]methylamino]isoindole-1,3-dione |
| SMILES | C=C1CCC(N2C(=O)c3cccc(NCc4cnn(-c5ccn(C)n5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C56CC7CC(CC(C7)C5)C6)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCCCC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C)C5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCOCC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5COC5)c4)c3C2=O)C(=O)N1 |
| InChI | InChI=1S/C28H31N5O3.C24H27N5O3.C23H26N6O3.C23H25N5O4.C22H21N7O3.C21H21N5O4/c1-16-5-6-23(25(34)31-16)33-26(35)21-3-2-4-22(24(21)27(33)36)29-13-20-14-30-32(15-20)28-10-17-7-18(11-28)9-19(8-17)12-28;1-15-10-11-20(22(30)27-15)29-23(31)18-8-5-9-19(21(18)24(29)32)25-12-16-13-26-28(14-16)17-6-3-2-4-7-17;1-14-6-7-19(21(30)26-14)29-22(31)17-4-3-5-18(20(17)23(29)32)24-10-15-11-25-28(12-15)16-8-9-27(2)13-16;1-14-5-6-19(21(29)26-14)28-22(30)17-3-2-4-18(20(17)23(28)31)24-11-15-12-25-27(13-15)16-7-9-32-10-8-16;1-13-6-7-17(20(30)25-13)29-21(31)15-4-3-5-16(19(15)22(29)32)23-10-14-11-24-28(12-14)18-8-9-27(2)26-18;1-12-5-6-17(19(27)24-12)26-20(28)15-3-2-4-16(18(15)21(26)29)22-7-13-8-23-25(9-13)14-10-30-11-14/h2-4,14-15,17-19,23,29H,1,5-13H2,(H,31,34);5,8-9,13-14,17,20,25H,1-4,6-7,10-12H2,(H,27,30);3-5,11-12,16,19,24H,1,6-10,13H2,2H3,(H,26,30);2-4,12-13,16,19,24H,1,5-11H2,(H,26,29);3-5,8-9,11-12,17,23H,1,6-7,10H2,2H3,(H,25,30);2-4,8-9,14,17,22H,1,5-7,10-11H2,(H,24,27) |
| InChIKey | BERFABLPQHFRRD-UHFFFAOYSA-N |
| XLogP | 14.25 |
| TPSA | 617.50 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 194 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2627.97 |
| LogP ≤ 5 | 14.25 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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