C117H127F3N18O13 — CID 161438054
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 161438054) has the molecular formula C117H127F3N18O13 and a molecular weight of 2050.41 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one.
| Compound Name | 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one |
|---|---|
| PubChem CID | 161438054 |
| Molecular Formula | C117H127F3N18O13 |
| Molecular Weight | 2050.41 g/mol |
| Exact Mass | 2048.98 |
| IUPAC Name | 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one |
| SMILES | C=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5C)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CC(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ccccn6)C(=O)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ncccn6)CC5)cc4)cccc3C2=O)C(=O)N1 |
| InChI | InChI=1S/C31H31N5O4.C30H32N6O3.C28H31F3N4O3.C28H33N3O3/c1-21-8-13-26(30(38)33-21)36-18-25-24(31(36)39)5-4-6-27(25)40-20-23-11-9-22(10-12-23)17-34-15-16-35(29(37)19-34)28-7-2-3-14-32-28;1-21-6-11-26(28(37)33-21)36-19-25-24(29(36)38)4-2-5-27(25)39-20-23-9-7-22(8-10-23)18-34-14-16-35(17-15-34)30-31-12-3-13-32-30;1-19-5-10-24(26(36)32-19)35-16-23-22(27(35)37)3-2-4-25(23)38-17-21-8-6-20(7-9-21)15-33-11-13-34(14-12-33)18-28(29,30)31;1-19-9-14-25(27(32)29-19)31-17-24-23(28(31)33)7-5-8-26(24)34-18-22-12-10-21(11-13-22)16-30-15-4-3-6-20(30)2/h2-7,9-12,14,26H,1,8,13,15-20H2,(H,33,38);2-5,7-10,12-13,26H,1,6,11,14-20H2,(H,33,37);2-4,6-9,24H,1,5,10-18H2,(H,32,36);5,7-8,10-13,20,25H,1,3-4,6,9,14-18H2,2H3,(H,29,32) |
| InChIKey | VYXIGCHDALZRDD-UHFFFAOYSA-N |
| XLogP | 14.47 |
| TPSA | 312.98 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 151 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2050.41 |
| LogP ≤ 5 | 14.47 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 22 |