3-[4-[1-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,2-dimethylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione;4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-[1-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide

C122H137ClF8N20O16 — CID 165018382

About 3-[4-[1-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,2-dimethylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione;4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-[1-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide

3-[4-[1-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,2-dimethylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione;4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-[1-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 165018382) has the molecular formula C122H137ClF8N20O16 and a molecular weight of 2327.00 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,2-dimethylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione;4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-[1-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,2-dimethylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione;4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-[1-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide
• PubChem CID: 165018382
• Molecular Formula: C122H137ClF8N20O16
• Molecular Weight: 2327.00 g/mol
• Exact Mass: 2325.01
• IUPAC Name: 3-[4-[1-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,2-dimethylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione;4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-[1-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide
• SMILES: CN(C(=O)N1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1)C1CCN(Cc2ccc(-c3cn(C)c(=O)c4cc(F)ccc34)cc2OC(F)(F)F)CC1.COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)C(C)(C)C1.COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CN1CCN(C(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1
• InChI: InChI=1S/C41H44F4N6O5.C41H49F3N8O6.C40H44ClFN6O5/c1-48-24-34(32-10-7-29(42)22-33(32)39(48)54)27-3-4-28(36(21-27)56-41(43,44)45)23-50-17-15-31(16-18-50)49(2)40(55)51-19-13-26(14-20-51)25-5-8-30(9-6-25)46-35-11-12-37(52)47-38(35)53;1-40(2)23-50(22-29-33(57-4)17-25(18-34(29)58-5)28-21-49(3)39(56)37-27(28)20-45-48-37)14-15-52(40)36(54)16-24-10-12-51(13-11-24)32-8-6-26(19-30(32)41(42,43)44)46-31-7-9-35(53)47-38(31)55;1-45-22-32(31-21-28(42)5-8-30(31)40(45)52)27-19-34(41)33(36(20-27)53-2)23-47-15-17-48(18-16-47)38(50)24-46-13-11-26(12-14-46)25-3-6-29(7-4-25)43-35-9-10-37(49)44-39(35)51/h3-10,21-22,24,26,31,35,46H,11-20,23H2,1-2H3,(H,47,52,53);6,8,17-21,24,31,46H,7,9-16,22-23H2,1-5H3,(H,45,48)(H,47,53,55);3-8,19-22,26,35,43H,9-18,23-24H2,1-2H3,(H,44,49,51)
• InChIKey: KTXUUZILTLRDJL-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 386.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2327.00
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,2-dimethylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione;4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-[1-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?

The IUPAC name of 3-[4-[1-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,2-dimethylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione;4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-[1-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide (CID 165018382) is 3-[4-[1-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,2-dimethylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione;4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-[1-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide.

What is the SMILES notation for 3-[4-[1-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,2-dimethylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione;4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-[1-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?

The canonical SMILES for 3-[4-[1-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,2-dimethylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione;4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-[1-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide is CN(C(=O)N1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1)C1CCN(Cc2ccc(-c3cn(C)c(=O)c4cc(F)ccc34)cc2OC(F)(F)F)CC1.COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)C(C)(C)C1.COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CN1CCN(C(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.

What is the InChIKey of 3-[4-[1-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,2-dimethylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione;4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-[1-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?

The InChIKey is KTXUUZILTLRDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F4N6O5.C41H49F3N8O6.C40H44ClFN6O5/c1-48-24-34(32-10-7-29(42)22-33(32)39(48)54)27-3-4-28(36(21-27)56-41(43,44)45)23-50-17-15-31(16-18-50)49(2)40(55)51-19-13-26(14-20-51)25-5-8-30(9-6-25)46-35-11-12-37(52)47-38(35)53;1-40(2)23-50(22-29-33(57-4)17-25(18-34(29)58-5)28-21-49(3)39(56)37-27(28)20-45-48-37)14-15-52(40)36(54)16-24-10-12-51(13-11-24)32-8-6-26(19-30(32)41(42,43)44)46-31-7-9-35(53)47-38(31)55;1-45-22-32(31-21-28(42)5-8-30(31)40(45)52)27-19-34(41)33(36(20-27)53-2)23-47-15-17-48(18-16-47)38(50)24-46-13-11-26(12-14-46)25-3-6-29(7-4-25)43-35-9-10-37(49)44-39(35)51/h3-10,21-22,24,26,31,35,46H,11-20,23H2,1-2H3,(H,47,52,53);6,8,17-21,24,31,46H,7,9-16,22-23H2,1-5H3,(H,45,48)(H,47,53,55);3-8,19-22,26,35,43H,9-18,23-24H2,1-2H3,(H,44,49,51).

What are the key properties of 3-[4-[1-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,2-dimethylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione;4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-[1-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?

3-[4-[1-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,2-dimethylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione;4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-[1-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 2327.00 g/mol, XLogP of 16.01, 27 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,2-dimethylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione;4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-N-[1-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 165018382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).