2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile

C34H28N4O4 — CID 166419018

About 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile

2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile (PubChem CID 166419018) has the molecular formula C34H28N4O4 and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile
• PubChem CID: 166419018
• Molecular Formula: C34H28N4O4
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.21
• IUPAC Name: 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc(C(=O)N2CCC(C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
• InChI: InChI=1S/C34H28N4O4/c35-20-26-4-1-2-6-27(26)24-10-12-25(13-11-24)33(41)37-18-16-22(17-19-37)8-9-23-5-3-7-28-29(23)21-38(34(28)42)30-14-15-31(39)36-32(30)40/h1-7,10-13,22,30H,14-19,21H2,(H,36,39,40)
• InChIKey: COQLQAZGJHRQTL-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 110.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile (CID 166419018) is 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile.

What is the SMILES notation for 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile?

The canonical SMILES for 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(C(=O)N2CCC(C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.

What is the InChIKey of 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile?

The InChIKey is COQLQAZGJHRQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O4/c35-20-26-4-1-2-6-27(26)24-10-12-25(13-11-24)33(41)37-18-16-22(17-19-37)8-9-23-5-3-7-28-29(23)21-38(34(28)42)30-14-15-31(39)36-32(30)40/h1-7,10-13,22,30H,14-19,21H2,(H,36,39,40).

What are the key properties of 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile?

2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile has a molecular weight of 556.62 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 166419018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).