3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H34N4O5 — CID 58389274

About 3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 58389274) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 58389274
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: 3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CN(CCN1CCOCC1)Cc1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C28H34N4O5/c1-30(11-12-31-13-15-36-16-14-31)17-20-5-7-21(8-6-20)19-37-25-4-2-3-22-23(25)18-32(28(22)35)24-9-10-26(33)29-27(24)34/h2-8,24H,9-19H2,1H3,(H,29,33,34)
• InChIKey: TVRFQIBYNLJZKM-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 58389274) is 3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(CCN1CCOCC1)Cc1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of 3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is TVRFQIBYNLJZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-30(11-12-31-13-15-36-16-14-31)17-20-5-7-21(8-6-20)19-37-25-4-2-3-22-23(25)18-32(28(22)35)24-9-10-26(33)29-27(24)34/h2-8,24H,9-19H2,1H3,(H,29,33,34).

What are the key properties of 3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 506.60 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 58389274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).