2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

C24H28N6O9 — CID 138695641

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 138695641) has the molecular formula C24H28N6O9 and a molecular weight of 544.52 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
• PubChem CID: 138695641
• Molecular Formula: C24H28N6O9
• Molecular Weight: 544.52 g/mol
• Exact Mass: 544.19
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCn4cc([N+](=O)[O-])cn4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C24H28N6O9/c31-20-5-4-19(22(32)27-20)29-23(33)17-2-1-3-18(21(17)24(29)34)25-6-8-37-10-12-39-13-11-38-9-7-28-15-16(14-26-28)30(35)36/h1-3,14-15,19,25H,4-13H2,(H,27,31,32)
• InChIKey: JHVTUVPTXQLZML-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 184.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-4-[2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 138695641) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCn4cc([N+](=O)[O-])cn4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The InChIKey is JHVTUVPTXQLZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O9/c31-20-5-4-19(22(32)27-20)29-23(33)17-2-1-3-18(21(17)24(29)34)25-6-8-37-10-12-39-13-11-38-9-7-28-15-16(14-26-28)30(35)36/h1-3,14-15,19,25H,4-13H2,(H,27,31,32).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 544.52 g/mol, XLogP of 0.35, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 138695641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).