N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide

C29H22N4O8 — CID 162648525

About N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide

N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide (PubChem CID 162648525) has the molecular formula C29H22N4O8 and a molecular weight of 554.52 g/mol. Its IUPAC name is N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide
• PubChem CID: 162648525
• Molecular Formula: C29H22N4O8
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.14
• IUPAC Name: N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCNC(=O)c4cc5c(o4)C(=O)c4ccccc4C5=O)c3C2=O)C(=O)N1
• InChI: InChI=1S/C29H22N4O8/c34-21-10-9-19(26(37)32-21)33-28(39)16-7-3-8-18(22(16)29(33)40)30-11-4-12-31-27(38)20-13-17-23(35)14-5-1-2-6-15(14)24(36)25(17)41-20/h1-3,5-8,13,19,30H,4,9-12H2,(H,31,38)(H,32,34,37)
• InChIKey: WCPIVGVJELBLHR-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 171.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide?

The IUPAC name of N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide (CID 162648525) is N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide.

What is the SMILES notation for N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide?

The canonical SMILES for N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCCCNC(=O)c4cc5c(o4)C(=O)c4ccccc4C5=O)c3C2=O)C(=O)N1.

What is the InChIKey of N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide?

The InChIKey is WCPIVGVJELBLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O8/c34-21-10-9-19(26(37)32-21)33-28(39)16-7-3-8-18(22(16)29(33)40)30-11-4-12-31-27(38)20-13-17-23(35)14-5-1-2-6-15(14)24(36)25(17)41-20/h1-3,5-8,13,19,30H,4,9-12H2,(H,31,38)(H,32,34,37).

What are the key properties of N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide?

N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide has a molecular weight of 554.52 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide is sourced from PubChem (CID 162648525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).