3-[5-[[(2R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidin-2-yl]methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C30H37N3O6 — CID 167240678

About 3-[5-[[(2R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidin-2-yl]methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[[(2R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidin-2-yl]methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 167240678) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is 3-[5-[[(2R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidin-2-yl]methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[(2R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidin-2-yl]methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167240678
• Molecular Formula: C30H37N3O6
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.27
• IUPAC Name: 3-[5-[[(2R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidin-2-yl]methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: CCOc1ccc(CCC(=O)N2CCCC[C@@H]2COc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3O)cc1
• InChI: InChI=1S/C30H37N3O6/c1-2-38-23-9-6-20(7-10-23)8-15-28(35)32-16-4-3-5-22(32)19-39-24-11-12-25-21(17-24)18-33(30(25)37)26-13-14-27(34)31-29(26)36/h6-7,9-12,17,22,26,30,37H,2-5,8,13-16,18-19H2,1H3,(H,31,34,36)/t22-,26?,30?/m1/s1
• InChIKey: PVNJBMWDQBWMRV-DLWVBYQISA-N
• XLogP: 3.09
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
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-[5-[[(2R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidin-2-yl]methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[(2R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidin-2-yl]methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 167240678) is 3-[5-[[(2R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidin-2-yl]methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[(2R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidin-2-yl]methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[(2R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidin-2-yl]methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is CCOc1ccc(CCC(=O)N2CCCC[C@@H]2COc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3O)cc1.

What is the InChIKey of 3-[5-[[(2R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidin-2-yl]methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PVNJBMWDQBWMRV-DLWVBYQISA-N. The full InChI is InChI=1S/C30H37N3O6/c1-2-38-23-9-6-20(7-10-23)8-15-28(35)32-16-4-3-5-22(32)19-39-24-11-12-25-21(17-24)18-33(30(25)37)26-13-14-27(34)31-29(26)36/h6-7,9-12,17,22,26,30,37H,2-5,8,13-16,18-19H2,1H3,(H,31,34,36)/t22-,26?,30?/m1/s1.

What are the key properties of 3-[5-[[(2R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidin-2-yl]methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[5-[[(2R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidin-2-yl]methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 535.64 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(2R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidin-2-yl]methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167240678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).