1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile

C32H38N4O3 — CID 146479765

About 1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile

1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile (PubChem CID 146479765) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile
• PubChem CID: 146479765
• Molecular Formula: C32H38N4O3
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.29
• IUPAC Name: 1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile
• SMILES: Cc1cc(C)c(C2(C#N)CCN(CCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)c(C)c1
• InChI: InChI=1S/C32H38N4O3/c1-21-17-22(2)29(23(3)18-21)32(20-33)12-15-35(16-13-32)14-5-4-7-24-8-6-9-25-26(24)19-36(31(25)39)27-10-11-28(37)34-30(27)38/h6,8-9,17-18,27H,4-5,7,10-16,19H2,1-3H3,(H,34,37,38)
• InChIKey: NQRQXJAGZMVUAQ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 93.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile?

The IUPAC name of 1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile (CID 146479765) is 1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile.

What is the SMILES notation for 1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile?

The canonical SMILES for 1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile is Cc1cc(C)c(C2(C#N)CCN(CCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)c(C)c1.

What is the InChIKey of 1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile?

The InChIKey is NQRQXJAGZMVUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-21-17-22(2)29(23(3)18-21)32(20-33)12-15-35(16-13-32)14-5-4-7-24-8-6-9-25-26(24)19-36(31(25)39)27-10-11-28(37)34-30(27)38/h6,8-9,17-18,27H,4-5,7,10-16,19H2,1-3H3,(H,34,37,38).

What are the key properties of 1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile?

1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile has a molecular weight of 526.68 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile is sourced from PubChem (CID 146479765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).