C146H161FN30O22 — CID 158734488
4-[[1-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(3-methylbicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (PubChem CID 158734488) has the molecular formula C146H161FN30O22 and a molecular weight of 2707.08 g/mol. Its IUPAC name is 4-[[1-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(3-methylbicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.
| Compound Name | 4-[[1-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(3-methylbicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione |
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| PubChem CID | 158734488 |
| Molecular Formula | C146H161FN30O22 |
| Molecular Weight | 2707.08 g/mol |
| Exact Mass | 2705.24 |
| IUPAC Name | 4-[[1-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(3-hydroxybicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(3-methylbicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione |
| SMILES | C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C67CC(C)(C6)C7)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C67CC(C6)C7)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C67CC(CO6)C7)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C67CC(F)(C6)C7)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C67CC(O)(C6)C7)CC5)c4)c3C2=O)C(=O)N1 |
| InChI | InChI=1S/C30H34N6O4.C29H31FN6O4.2C29H32N6O5.C29H32N6O4/c1-18-6-7-23(25(37)33-18)36-26(38)21-4-3-5-22(24(21)27(36)39)31-12-19-13-32-35(14-19)20-8-10-34(11-9-20)28(40)30-15-29(2,16-30)17-30;1-17-5-6-22(24(37)33-17)36-25(38)20-3-2-4-21(23(20)26(36)39)31-11-18-12-32-35(13-18)19-7-9-34(10-8-19)27(40)28-14-29(30,15-28)16-28;1-17-5-6-23(25(36)32-17)35-26(37)21-3-2-4-22(24(21)27(35)38)30-13-19-14-31-34(15-19)20-7-9-33(10-8-20)28(39)29-11-18(12-29)16-40-29;1-17-5-6-22(24(36)32-17)35-25(37)20-3-2-4-21(23(20)26(35)38)30-11-18-12-31-34(13-18)19-7-9-33(10-8-19)27(39)28-14-29(40,15-28)16-28;1-17-5-6-23(25(36)32-17)35-26(37)21-3-2-4-22(24(21)27(35)38)30-14-19-15-31-34(16-19)20-7-9-33(10-8-20)28(39)29-11-18(12-29)13-29/h3-5,13-14,20,23,31H,1,6-12,15-17H2,2H3,(H,33,37);2-4,12-13,19,22,31H,1,5-11,14-16H2,(H,33,37);2-4,14-15,18,20,23,30H,1,5-13,16H2,(H,32,36);2-4,12-13,19,22,30,40H,1,5-11,14-16H2,(H,32,36);2-4,15-16,18,20,23,30H,1,5-14H2,(H,32,36) |
| InChIKey | ILMVHTXITDBYBU-UHFFFAOYSA-N |
| XLogP | 13.21 |
| TPSA | 612.66 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 199 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2707.08 |
| LogP ≤ 5 | 13.21 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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