2-(2,6-dioxopiperidin-3-yl)-5-[1-[2-(6-nitro-3-pyridinyl)ethyl]piperidin-4-yl]oxyisoindole-1,3-dione

C25H25N5O7 — CID 162681824

About 2-(2,6-dioxopiperidin-3-yl)-5-[1-[2-(6-nitro-3-pyridinyl)ethyl]piperidin-4-yl]oxyisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[1-[2-(6-nitro-3-pyridinyl)ethyl]piperidin-4-yl]oxyisoindole-1,3-dione (PubChem CID 162681824) has the molecular formula C25H25N5O7 and a molecular weight of 507.50 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[1-[2-(6-nitro-3-pyridinyl)ethyl]piperidin-4-yl]oxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[1-[2-(6-nitro-3-pyridinyl)ethyl]piperidin-4-yl]oxyisoindole-1,3-dione
• PubChem CID: 162681824
• Molecular Formula: C25H25N5O7
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.18
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[1-[2-(6-nitro-3-pyridinyl)ethyl]piperidin-4-yl]oxyisoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(OC4CCN(CCc5ccc([N+](=O)[O-])nc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C25H25N5O7/c31-22-6-4-20(23(32)27-22)29-24(33)18-3-2-17(13-19(18)25(29)34)37-16-8-11-28(12-9-16)10-7-15-1-5-21(26-14-15)30(35)36/h1-3,5,13-14,16,20H,4,6-12H2,(H,27,31,32)
• InChIKey: NGFDXRRCYLAIJV-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 152.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[1-[2-(6-nitro-3-pyridinyl)ethyl]piperidin-4-yl]oxyisoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[1-[2-(6-nitro-3-pyridinyl)ethyl]piperidin-4-yl]oxyisoindole-1,3-dione (CID 162681824) is 2-(2,6-dioxopiperidin-3-yl)-5-[1-[2-(6-nitro-3-pyridinyl)ethyl]piperidin-4-yl]oxyisoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[1-[2-(6-nitro-3-pyridinyl)ethyl]piperidin-4-yl]oxyisoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[1-[2-(6-nitro-3-pyridinyl)ethyl]piperidin-4-yl]oxyisoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(OC4CCN(CCc5ccc([N+](=O)[O-])nc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[1-[2-(6-nitro-3-pyridinyl)ethyl]piperidin-4-yl]oxyisoindole-1,3-dione?

The InChIKey is NGFDXRRCYLAIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O7/c31-22-6-4-20(23(32)27-22)29-24(33)18-3-2-17(13-19(18)25(29)34)37-16-8-11-28(12-9-16)10-7-15-1-5-21(26-14-15)30(35)36/h1-3,5,13-14,16,20H,4,6-12H2,(H,27,31,32).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[1-[2-(6-nitro-3-pyridinyl)ethyl]piperidin-4-yl]oxyisoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[1-[2-(6-nitro-3-pyridinyl)ethyl]piperidin-4-yl]oxyisoindole-1,3-dione has a molecular weight of 507.50 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[1-[2-(6-nitro-3-pyridinyl)ethyl]piperidin-4-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 162681824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).