4-[[5-[2-(1-adamantyl)ethoxymethyl]furan-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C31H35N3O6 — CID 157023582

About 4-[[5-[2-(1-adamantyl)ethoxymethyl]furan-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[5-[2-(1-adamantyl)ethoxymethyl]furan-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 157023582) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is 4-[[5-[2-(1-adamantyl)ethoxymethyl]furan-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[5-[2-(1-adamantyl)ethoxymethyl]furan-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 157023582
• Molecular Formula: C31H35N3O6
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.25
• IUPAC Name: 4-[[5-[2-(1-adamantyl)ethoxymethyl]furan-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCc4ccc(COCCC56CC7CC(CC(C7)C5)C6)o4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C31H35N3O6/c35-26-7-6-25(28(36)33-26)34-29(37)23-2-1-3-24(27(23)30(34)38)32-16-21-4-5-22(40-21)17-39-9-8-31-13-18-10-19(14-31)12-20(11-18)15-31/h1-5,18-20,25,32H,6-17H2,(H,33,35,36)
• InChIKey: QQNHDLDTNKQEIN-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 117.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[5-[2-(1-adamantyl)ethoxymethyl]furan-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[5-[2-(1-adamantyl)ethoxymethyl]furan-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 157023582) is 4-[[5-[2-(1-adamantyl)ethoxymethyl]furan-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[5-[2-(1-adamantyl)ethoxymethyl]furan-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[5-[2-(1-adamantyl)ethoxymethyl]furan-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCc4ccc(COCCC56CC7CC(CC(C7)C5)C6)o4)c3C2=O)C(=O)N1.

What is the InChIKey of 4-[[5-[2-(1-adamantyl)ethoxymethyl]furan-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is QQNHDLDTNKQEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6/c35-26-7-6-25(28(36)33-26)34-29(37)23-2-1-3-24(27(23)30(34)38)32-16-21-4-5-22(40-21)17-39-9-8-31-13-18-10-19(14-31)12-20(11-18)15-31/h1-5,18-20,25,32H,6-17H2,(H,33,35,36).

What are the key properties of 4-[[5-[2-(1-adamantyl)ethoxymethyl]furan-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[5-[2-(1-adamantyl)ethoxymethyl]furan-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 545.64 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-(1-adamantyl)ethoxymethyl]furan-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 157023582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).