2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]nonoxy]isoindole-1,3-dione

C30H38N6O7 — CID 168911822

About 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]nonoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]nonoxy]isoindole-1,3-dione (PubChem CID 168911822) has the molecular formula C30H38N6O7 and a molecular weight of 594.67 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]nonoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]nonoxy]isoindole-1,3-dione
• PubChem CID: 168911822
• Molecular Formula: C30H38N6O7
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.28
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]nonoxy]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(OCCCCCCCCCN4CCC(n5cc([N+](=O)[O-])cn5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C30H38N6O7/c37-26-12-11-24(28(38)32-26)35-29(39)23-9-8-10-25(27(23)30(35)40)43-18-7-5-3-1-2-4-6-15-33-16-13-21(14-17-33)34-20-22(19-31-34)36(41)42/h8-10,19-21,24H,1-7,11-18H2,(H,32,37,38)
• InChIKey: OXCAIJUVYMLAIR-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 156.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[9-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]nonoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]nonoxy]isoindole-1,3-dione (CID 168911822) is 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]nonoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]nonoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]nonoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(OCCCCCCCCCN4CCC(n5cc([N+](=O)[O-])cn5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]nonoxy]isoindole-1,3-dione?

The InChIKey is OXCAIJUVYMLAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O7/c37-26-12-11-24(28(38)32-26)35-29(39)23-9-8-10-25(27(23)30(35)40)43-18-7-5-3-1-2-4-6-15-33-16-13-21(14-17-33)34-20-22(19-31-34)36(41)42/h8-10,19-21,24H,1-7,11-18H2,(H,32,37,38).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]nonoxy]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]nonoxy]isoindole-1,3-dione has a molecular weight of 594.67 g/mol, XLogP of 3.64, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]nonoxy]isoindole-1,3-dione is sourced from PubChem (CID 168911822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).