3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H26N6O3 — CID 166426338

About 3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166426338) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166426338
• Molecular Formula: C28H26N6O3
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.21
• IUPAC Name: 3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1nc2ccccc2nc1N1CCC(C#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C28H26N6O3/c29-25-26(31-22-7-2-1-6-21(22)30-25)33-14-12-17(13-15-33)8-9-18-4-3-5-19-20(18)16-34(28(19)37)23-10-11-24(35)32-27(23)36/h1-7,17,23H,10-16H2,(H2,29,30)(H,32,35,36)
• InChIKey: HXCYDCBNCPJAST-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 121.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166426338) is 3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1nc2ccccc2nc1N1CCC(C#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HXCYDCBNCPJAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c29-25-26(31-22-7-2-1-6-21(22)30-25)33-14-12-17(13-15-33)8-9-18-4-3-5-19-20(18)16-34(28(19)37)23-10-11-24(35)32-27(23)36/h1-7,17,23H,10-16H2,(H2,29,30)(H,32,35,36).

What are the key properties of 3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 494.56 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166426338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).