3-[7-(3,4-dihydro-2H-quinoxalin-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H22N4O3 — CID 167722832

About 3-[7-(3,4-dihydro-2H-quinoxalin-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-(3,4-dihydro-2H-quinoxalin-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167722832) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[7-(3,4-dihydro-2H-quinoxalin-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-(3,4-dihydro-2H-quinoxalin-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167722832
• Molecular Formula: C22H22N4O3
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.17
• IUPAC Name: 3-[7-(3,4-dihydro-2H-quinoxalin-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(CN4CCNc5ccccc54)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C22H22N4O3/c27-20-9-8-19(21(28)24-20)26-13-16-14(4-3-5-15(16)22(26)29)12-25-11-10-23-17-6-1-2-7-18(17)25/h1-7,19,23H,8-13H2,(H,24,27,28)
• InChIKey: XLHOWQVFEKRZAA-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-(3,4-dihydro-2H-quinoxalin-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-(3,4-dihydro-2H-quinoxalin-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167722832) is 3-[7-(3,4-dihydro-2H-quinoxalin-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-(3,4-dihydro-2H-quinoxalin-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN4CCNc5ccccc54)cccc3C2=O)C(=O)N1.

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

The InChIKey is XLHOWQVFEKRZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-20-9-8-19(21(28)24-20)26-13-16-14(4-3-5-15(16)22(26)29)12-25-11-10-23-17-6-1-2-7-18(17)25/h1-7,19,23H,8-13H2,(H,24,27,28).

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

3-[7-(3,4-dihydro-2H-quinoxalin-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 390.44 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(3,4-dihydro-2H-quinoxalin-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167722832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).