4-[2-[3-[4-[1-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-4-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H50N6O12 — CID 167844780

About 4-[2-[3-[4-[1-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-4-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[3-[4-[1-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-4-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167844780) has the molecular formula C45H50N6O12 and a molecular weight of 866.92 g/mol. Its IUPAC name is 4-[2-[3-[4-[1-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-4-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[3-[4-[1-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-4-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167844780
• Molecular Formula: C45H50N6O12
• Molecular Weight: 866.92 g/mol
• Exact Mass: 866.35
• IUPAC Name: 4-[2-[3-[4-[1-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-4-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1ON1CCC(OC2CCN(C(=O)CCOCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C45H50N6O12/c1-48-26-33(30-9-15-46-25-32(30)43(48)55)27-23-36(58-2)41(37(24-27)59-3)63-50-18-12-29(13-19-50)62-28-10-16-49(17-11-28)39(53)14-20-60-21-22-61-35-6-4-5-31-40(35)45(57)51(44(31)56)34-7-8-38(52)47-42(34)54/h4-6,9,15,23-26,28-29,34H,7-8,10-14,16-22H2,1-3H3,(H,47,52,54)
• InChIKey: PJDJNOPCOCBKBG-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 197.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.92
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[4-[1-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-4-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[3-[4-[1-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-4-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167844780) is 4-[2-[3-[4-[1-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-4-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[3-[4-[1-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-4-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[3-[4-[1-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-4-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1ON1CCC(OC2CCN(C(=O)CCOCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of 4-[2-[3-[4-[1-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-4-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is PJDJNOPCOCBKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N6O12/c1-48-26-33(30-9-15-46-25-32(30)43(48)55)27-23-36(58-2)41(37(24-27)59-3)63-50-18-12-29(13-19-50)62-28-10-16-49(17-11-28)39(53)14-20-60-21-22-61-35-6-4-5-31-40(35)45(57)51(44(31)56)34-7-8-38(52)47-42(34)54/h4-6,9,15,23-26,28-29,34H,7-8,10-14,16-22H2,1-3H3,(H,47,52,54).

What are the key properties of 4-[2-[3-[4-[1-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-4-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[3-[4-[1-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-4-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 866.92 g/mol, XLogP of 3.27, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[4-[1-[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-4-yl]oxypiperidin-1-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167844780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).