C162H182ClF9N20O16 — CID 165014682
3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[2-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[2-[1-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 165014682) has the molecular formula C162H182ClF9N20O16 and a molecular weight of 2871.80 g/mol. Its IUPAC name is 3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[2-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[2-[1-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.
| Compound Name | 3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[2-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[2-[1-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione |
|---|---|
| PubChem CID | 165014682 |
| Molecular Formula | C162H182ClF9N20O16 |
| Molecular Weight | 2871.80 g/mol |
| Exact Mass | 2869.36 |
| IUPAC Name | 3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[2-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[2-[1-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione |
| SMILES | COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CN1CCC(CCN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(F)c1CN1CCC(CCN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(F)c1CN1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.Cn1cc(-c2ccc(CN3CCC(CCN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2cc(F)ccc2c1=O |
| InChI | InChI=1S/C41H47ClFN5O4.C41H45F4N5O4.C41H47F2N5O4.C39H43F2N5O4/c1-46-24-34(33-23-30(43)5-8-32(33)41(46)51)29-21-36(42)35(38(22-29)52-2)25-48-17-12-26(13-18-48)11-16-47-19-14-28(15-20-47)27-3-6-31(7-4-27)44-37-9-10-39(49)45-40(37)50;1-48-25-35(34-23-31(42)6-9-33(34)40(48)53)29-2-3-30(37(22-29)54-41(43,44)45)24-50-18-13-26(14-19-50)12-17-49-20-15-28(16-21-49)27-4-7-32(8-5-27)46-36-10-11-38(51)47-39(36)52;1-46-24-34(33-23-30(42)5-8-32(33)41(46)51)29-21-36(43)35(38(22-29)52-2)25-48-17-12-26(13-18-48)11-16-47-19-14-28(15-20-47)27-3-6-31(7-4-27)44-37-9-10-39(49)45-40(37)50;1-44-22-32(31-21-27(40)5-8-30(31)39(44)49)26-19-34(41)33(36(20-26)50-2)23-45-15-13-29(14-16-45)46-17-11-25(12-18-46)24-3-6-28(7-4-24)42-35-9-10-37(47)43-38(35)48/h3-8,21-24,26,28,37,44H,9-20,25H2,1-2H3,(H,45,49,50);2-9,22-23,25-26,28,36,46H,10-21,24H2,1H3,(H,47,51,52);3-8,21-24,26,28,37,44H,9-20,25H2,1-2H3,(H,45,49,50);3-8,19-22,25,29,35,42H,9-18,23H2,1-2H3,(H,43,47,48) |
| InChIKey | KFVFZBUFLJQWLS-UHFFFAOYSA-N |
| XLogP | 25.39 |
| TPSA | 383.64 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 208 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2871.80 |
| LogP ≤ 5 | 25.39 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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