2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

C21H26IN3O7 — CID 139402582

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 139402582) has the molecular formula C21H26IN3O7 and a molecular weight of 559.36 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
• PubChem CID: 139402582
• Molecular Formula: C21H26IN3O7
• Molecular Weight: 559.36 g/mol
• Exact Mass: 559.08
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCCI)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C21H26IN3O7/c22-5-7-30-9-11-32-12-10-31-8-6-23-14-1-2-15-16(13-14)21(29)25(20(15)28)17-3-4-18(26)24-19(17)27/h1-2,13,17,23H,3-12H2,(H,24,26,27)
• InChIKey: KRSNDHCDJHQGEF-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.36
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 139402582) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCCI)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The InChIKey is KRSNDHCDJHQGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26IN3O7/c22-5-7-30-9-11-32-12-10-31-8-6-23-14-1-2-15-16(13-14)21(29)25(20(15)28)17-3-4-18(26)24-19(17)27/h1-2,13,17,23H,3-12H2,(H,24,26,27).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 559.36 g/mol, XLogP of 0.98, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 139402582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).