2-anilino-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-3-carbonitrile

C31H30N6O3 — CID 167293521

About 2-anilino-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-3-carbonitrile

2-anilino-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 167293521) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-anilino-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-anilino-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-3-carbonitrile
• PubChem CID: 167293521
• Molecular Formula: C31H30N6O3
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.24
• IUPAC Name: 2-anilino-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)nc1Nc1ccccc1
• InChI: InChI=1S/C31H30N6O3/c32-17-22-6-8-25(34-29(22)33-24-4-2-1-3-5-24)19-36-14-12-20(13-15-36)21-7-9-26-23(16-21)18-37(31(26)40)27-10-11-28(38)35-30(27)39/h1-9,16,20,27H,10-15,18-19H2,(H,33,34)(H,35,38,39)
• InChIKey: NVGVVNQXAFRIDZ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 118.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	3.84
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 2-anilino-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-3-carbonitrile?

The IUPAC name of 2-anilino-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-3-carbonitrile (CID 167293521) is 2-anilino-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 2-anilino-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 2-anilino-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-3-carbonitrile is N#Cc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)nc1Nc1ccccc1.

What is the InChIKey of 2-anilino-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-3-carbonitrile?

The InChIKey is NVGVVNQXAFRIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O3/c32-17-22-6-8-25(34-29(22)33-24-4-2-1-3-5-24)19-36-14-12-20(13-15-36)21-7-9-26-23(16-21)18-37(31(26)40)27-10-11-28(38)35-30(27)39/h1-9,16,20,27H,10-15,18-19H2,(H,33,34)(H,35,38,39).

What are the key properties of 2-anilino-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-3-carbonitrile?

2-anilino-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 534.62 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-anilino-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 167293521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).