3-[7-[[2-(6-methylmorpholin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O4 — CID 167732795

About 3-[7-[[2-(6-methylmorpholin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[2-(6-methylmorpholin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167732795) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[7-[[2-(6-methylmorpholin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[2-(6-methylmorpholin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167732795
• Molecular Formula: C21H28N4O4
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.21
• IUPAC Name: 3-[7-[[2-(6-methylmorpholin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1CNCC(CCNCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)O1
• InChI: InChI=1S/C21H28N4O4/c1-13-9-23-11-15(29-13)7-8-22-10-14-3-2-4-16-17(14)12-25(21(16)28)18-5-6-19(26)24-20(18)27/h2-4,13,15,18,22-23H,5-12H2,1H3,(H,24,26,27)
• InChIKey: RIDTZFZBMXHZEF-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-(6-methylmorpholin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[2-(6-methylmorpholin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167732795) is 3-[7-[[2-(6-methylmorpholin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[2-(6-methylmorpholin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[2-(6-methylmorpholin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1CNCC(CCNCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)O1.

What is the InChIKey of 3-[7-[[2-(6-methylmorpholin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RIDTZFZBMXHZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-13-9-23-11-15(29-13)7-8-22-10-14-3-2-4-16-17(14)12-25(21(16)28)18-5-6-19(26)24-20(18)27/h2-4,13,15,18,22-23H,5-12H2,1H3,(H,24,26,27).

What are the key properties of 3-[7-[[2-(6-methylmorpholin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[2-(6-methylmorpholin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.48 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[2-(6-methylmorpholin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167732795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).