3-[6-[[(2R)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H33N3O6 — CID 156501026

About 3-[6-[[(2R)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(2R)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156501026) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 3-[6-[[(2R)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(2R)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156501026
• Molecular Formula: C28H33N3O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: 3-[6-[[(2R)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1ccc(CN2CCCC[C@@H]2COc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c(OC)c1
• InChI: InChI=1S/C28H33N3O6/c1-35-21-7-6-18(25(14-21)36-2)15-30-12-4-3-5-20(30)17-37-22-8-9-23-19(13-22)16-31(28(23)34)24-10-11-26(32)29-27(24)33/h6-9,13-14,20,24H,3-5,10-12,15-17H2,1-2H3,(H,29,32,33)/t20-,24?/m1/s1
• InChIKey: KUXGMLPREIKZQY-CGHJUBPDSA-N
• XLogP: 2.90
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	2.90
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-[6-[[(2R)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(2R)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156501026) is 3-[6-[[(2R)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[(2R)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[(2R)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc(CN2CCCC[C@@H]2COc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c(OC)c1.

What is the InChIKey of 3-[6-[[(2R)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KUXGMLPREIKZQY-CGHJUBPDSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-35-21-7-6-18(25(14-21)36-2)15-30-12-4-3-5-20(30)17-37-22-8-9-23-19(13-22)16-31(28(23)34)24-10-11-26(32)29-27(24)33/h6-9,13-14,20,24H,3-5,10-12,15-17H2,1-2H3,(H,29,32,33)/t20-,24?/m1/s1.

What are the key properties of 3-[6-[[(2R)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[(2R)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 507.59 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(2R)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156501026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).