3-[[4-[4-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-5-yl)methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione;2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoic acid;3-[4-[4-[[2-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4,4-difluoro-1,3-dihydroisoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

C89H89F6N11O13 — CID 165056774

About 3-[[4-[4-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-5-yl)methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione;2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoic acid;3-[4-[4-[[2-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4,4-difluoro-1,3-dihydroisoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[[4-[4-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-5-yl)methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione;2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoic acid;3-[4-[4-[[2-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4,4-difluoro-1,3-dihydroisoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 165056774) has the molecular formula C89H89F6N11O13 and a molecular weight of 1634.74 g/mol. Its IUPAC name is 3-[[4-[4-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-5-yl)methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione;2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoic acid;3-[4-[4-[[2-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4,4-difluoro-1,3-dihydroisoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[[4-[4-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-5-yl)methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione;2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoic acid;3-[4-[4-[[2-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4,4-difluoro-1,3-dihydroisoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
• PubChem CID: 165056774
• Molecular Formula: C89H89F6N11O13
• Molecular Weight: 1634.74 g/mol
• Exact Mass: 1633.65
• IUPAC Name: 3-[[4-[4-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-5-yl)methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione;2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoic acid;3-[4-[4-[[2-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4,4-difluoro-1,3-dihydroisoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1C(=O)N1Cc2cccc(CC3CCN(c4ccc(NC5CCC(=O)NC5=O)cc4F)CC3)c2C(F)(F)C1.COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1C(=O)O.O=C1CCC(Cc2ccc(N3CCC(Cc4cccc5c4C(F)(F)CNC5)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C44H43F3N6O6.C27H30F3N3O2.C18H16N2O5/c1-51-23-32(30-11-14-48-21-31(30)42(51)56)28-18-36(58-2)39(37(19-28)59-3)43(57)53-22-27-6-4-5-26(40(27)44(46,47)24-53)17-25-12-15-52(16-13-25)35-9-7-29(20-33(35)45)49-34-8-10-38(54)50-41(34)55;28-22-14-18(13-20-5-7-24(34)32-26(20)35)4-6-23(22)33-10-8-17(9-11-33)12-19-2-1-3-21-15-31-16-27(29,30)25(19)21;1-20-9-13(11-4-5-19-8-12(11)17(20)21)10-6-14(24-2)16(18(22)23)15(7-10)25-3/h4-7,9,11,14,18-21,23,25,34,49H,8,10,12-13,15-17,22,24H2,1-3H3,(H,50,54,55);1-4,6,14,17,20,31H,5,7-13,15-16H2,(H,32,34,35);4-9H,1-3H3,(H,22,23)
• InChIKey: QOBXMWGJPXYHPY-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 287.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.74
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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-[4-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-5-yl)methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione;2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoic acid;3-[4-[4-[[2-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4,4-difluoro-1,3-dihydroisoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The IUPAC name of 3-[[4-[4-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-5-yl)methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione;2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoic acid;3-[4-[4-[[2-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4,4-difluoro-1,3-dihydroisoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 165056774) is 3-[[4-[4-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-5-yl)methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione;2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoic acid;3-[4-[4-[[2-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4,4-difluoro-1,3-dihydroisoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[[4-[4-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-5-yl)methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione;2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoic acid;3-[4-[4-[[2-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4,4-difluoro-1,3-dihydroisoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The canonical SMILES for 3-[[4-[4-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-5-yl)methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione;2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoic acid;3-[4-[4-[[2-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4,4-difluoro-1,3-dihydroisoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1C(=O)N1Cc2cccc(CC3CCN(c4ccc(NC5CCC(=O)NC5=O)cc4F)CC3)c2C(F)(F)C1.COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1C(=O)O.O=C1CCC(Cc2ccc(N3CCC(Cc4cccc5c4C(F)(F)CNC5)CC3)c(F)c2)C(=O)N1.

What is the InChIKey of 3-[[4-[4-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-5-yl)methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione;2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoic acid;3-[4-[4-[[2-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4,4-difluoro-1,3-dihydroisoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The InChIKey is QOBXMWGJPXYHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43F3N6O6.C27H30F3N3O2.C18H16N2O5/c1-51-23-32(30-11-14-48-21-31(30)42(51)56)28-18-36(58-2)39(37(19-28)59-3)43(57)53-22-27-6-4-5-26(40(27)44(46,47)24-53)17-25-12-15-52(16-13-25)35-9-7-29(20-33(35)45)49-34-8-10-38(54)50-41(34)55;28-22-14-18(13-20-5-7-24(34)32-26(20)35)4-6-23(22)33-10-8-17(9-11-33)12-19-2-1-3-21-15-31-16-27(29,30)25(19)21;1-20-9-13(11-4-5-19-8-12(11)17(20)21)10-6-14(24-2)16(18(22)23)15(7-10)25-3/h4-7,9,11,14,18-21,23,25,34,49H,8,10,12-13,15-17,22,24H2,1-3H3,(H,50,54,55);1-4,6,14,17,20,31H,5,7-13,15-16H2,(H,32,34,35);4-9H,1-3H3,(H,22,23).

What are the key properties of 3-[[4-[4-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-5-yl)methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione;2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoic acid;3-[4-[4-[[2-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4,4-difluoro-1,3-dihydroisoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

3-[[4-[4-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-5-yl)methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione;2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoic acid;3-[4-[4-[[2-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4,4-difluoro-1,3-dihydroisoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 1634.74 g/mol, XLogP of 12.57, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-5-yl)methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione;2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoic acid;3-[4-[4-[[2-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4,4-difluoro-1,3-dihydroisoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 165056774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).