3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione

C32H44N4O4Si — CID 168960538

About 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione

3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione (PubChem CID 168960538) has the molecular formula C32H44N4O4Si and a molecular weight of 576.81 g/mol. Its IUPAC name is 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
• PubChem CID: 168960538
• Molecular Formula: C32H44N4O4Si
• Molecular Weight: 576.81 g/mol
• Exact Mass: 576.31
• IUPAC Name: 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
• SMILES: C[Si](C)(C)CCOCN1C(=O)CCC(N2Cc3cc(CNC4CCN(Cc5ccccc5)CC4)ccc3C2=O)C1=O
• InChI: InChI=1S/C32H44N4O4Si/c1-41(2,3)18-17-40-23-36-30(37)12-11-29(32(36)39)35-22-26-19-25(9-10-28(26)31(35)38)20-33-27-13-15-34(16-14-27)21-24-7-5-4-6-8-24/h4-10,19,27,29,33H,11-18,20-23H2,1-3H3
• InChIKey: ALRUCMNIRJIHMP-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.81
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione (CID 168960538) is 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione is C[Si](C)(C)CCOCN1C(=O)CCC(N2Cc3cc(CNC4CCN(Cc5ccccc5)CC4)ccc3C2=O)C1=O.

What is the InChIKey of 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione?

The InChIKey is ALRUCMNIRJIHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O4Si/c1-41(2,3)18-17-40-23-36-30(37)12-11-29(32(36)39)35-22-26-19-25(9-10-28(26)31(35)38)20-33-27-13-15-34(16-14-27)21-24-7-5-4-6-8-24/h4-10,19,27,29,33H,11-18,20-23H2,1-3H3.

What are the key properties of 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione?

3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione has a molecular weight of 576.81 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione is sourced from PubChem (CID 168960538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).