3-[4-[1-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C119H131ClF7N15O12 — CID 164967116

About 3-[4-[1-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 164967116) has the molecular formula C119H131ClF7N15O12 and a molecular weight of 2131.89 g/mol. Its IUPAC name is 3-[4-[1-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 164967116
• Molecular Formula: C119H131ClF7N15O12
• Molecular Weight: 2131.89 g/mol
• Exact Mass: 2129.97
• IUPAC Name: 3-[4-[1-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[2-[1-[[4-(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)c3ccccc23)cc(Cl)c1CN1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1.COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(F)c1CN1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1.Cn1cc(-c2ccc(CN3CCC(CCN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)c(OC(F)(F)F)c2)c2ccccc2c1=O
• InChI: InChI=1S/C41H45F4N5O4.C39H43ClFN5O4.C39H43F2N5O4/c1-48-25-34(32-4-2-3-5-33(32)40(48)53)28-6-7-29(37(22-28)54-41(43,44)45)24-50-18-13-26(14-19-50)12-17-49-20-15-27(16-21-49)31-9-8-30(23-35(31)42)46-36-10-11-38(51)47-39(36)52;2*1-44-22-31(29-5-3-4-6-30(29)39(44)49)25-19-33(40)32(36(20-25)50-2)23-45-15-13-27(14-16-45)46-17-11-24(12-18-46)28-8-7-26(21-34(28)41)42-35-9-10-37(47)43-38(35)48/h2-9,22-23,25-27,36,46H,10-21,24H2,1H3,(H,47,51,52);2*3-8,19-22,24,27,35,42H,9-18,23H2,1-2H3,(H,43,47,48)
• InChIKey: CPYXPXXPBHXEFU-UHFFFAOYSA-N
• XLogP: 18.56
• TPSA: 287.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2131.89
LogP ≤ 5	18.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 164967116) is 3-[4-[1-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(Cl)c1CN1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1.COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(F)c1CN1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1.Cn1cc(-c2ccc(CN3CCC(CCN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)c(OC(F)(F)F)c2)c2ccccc2c1=O.

What is the InChIKey of 3-[4-[1-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is CPYXPXXPBHXEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F4N5O4.C39H43ClFN5O4.C39H43F2N5O4/c1-48-25-34(32-4-2-3-5-33(32)40(48)53)28-6-7-29(37(22-28)54-41(43,44)45)24-50-18-13-26(14-19-50)12-17-49-20-15-27(16-21-49)31-9-8-30(23-35(31)42)46-36-10-11-38(51)47-39(36)52;2*1-44-22-31(29-5-3-4-6-30(29)39(44)49)25-19-33(40)32(36(20-25)50-2)23-45-15-13-27(14-16-45)46-17-11-24(12-18-46)28-8-7-26(21-34(28)41)42-35-9-10-37(47)43-38(35)48/h2-9,22-23,25-27,36,46H,10-21,24H2,1H3,(H,47,51,52);2*3-8,19-22,24,27,35,42H,9-18,23H2,1-2H3,(H,43,47,48).

What are the key properties of 3-[4-[1-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

3-[4-[1-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 2131.89 g/mol, XLogP of 18.56, 26 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164967116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).