N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide

C29H26N6O8 — CID 166027073

About N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide

N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide (PubChem CID 166027073) has the molecular formula C29H26N6O8 and a molecular weight of 586.56 g/mol. Its IUPAC name is N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
• PubChem CID: 166027073
• Molecular Formula: C29H26N6O8
• Molecular Weight: 586.56 g/mol
• Exact Mass: 586.18
• IUPAC Name: N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
• SMILES: O=C1CCC(N2Cc3ccc(NC(=O)CC(=O)Nc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H26N6O8/c36-22-7-5-20(26(40)32-22)34-12-14-1-3-16(9-18(14)28(34)42)30-24(38)11-25(39)31-17-4-2-15-13-35(29(43)19(15)10-17)21-6-8-23(37)33-27(21)41/h1-4,9-10,20-21H,5-8,11-13H2,(H,30,38)(H,31,39)(H,32,36,40)(H,33,37,41)
• InChIKey: HLYRMWWKAILTJA-UHFFFAOYSA-N
• XLogP: 0.18
• TPSA: 191.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.56
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide?

The IUPAC name of N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide (CID 166027073) is N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide.

What is the SMILES notation for N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide?

The canonical SMILES for N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide is O=C1CCC(N2Cc3ccc(NC(=O)CC(=O)Nc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)cc3C2=O)C(=O)N1.

What is the InChIKey of N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide?

The InChIKey is HLYRMWWKAILTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O8/c36-22-7-5-20(26(40)32-22)34-12-14-1-3-16(9-18(14)28(34)42)30-24(38)11-25(39)31-17-4-2-15-13-35(29(43)19(15)10-17)21-6-8-23(37)33-27(21)41/h1-4,9-10,20-21H,5-8,11-13H2,(H,30,38)(H,31,39)(H,32,36,40)(H,33,37,41).

What are the key properties of N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide?

N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide has a molecular weight of 586.56 g/mol, XLogP of 0.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide is sourced from PubChem (CID 166027073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).