N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[4-(4-iodobutoxy)butoxy]acetamide

C23H28IN3O7 — CID 139465973

About N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[4-(4-iodobutoxy)butoxy]acetamide

N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[4-(4-iodobutoxy)butoxy]acetamide (PubChem CID 139465973) has the molecular formula C23H28IN3O7 and a molecular weight of 585.39 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[4-(4-iodobutoxy)butoxy]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[4-(4-iodobutoxy)butoxy]acetamide
• PubChem CID: 139465973
• Molecular Formula: C23H28IN3O7
• Molecular Weight: 585.39 g/mol
• Exact Mass: 585.10
• IUPAC Name: N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[4-(4-iodobutoxy)butoxy]acetamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NC(=O)COCCCCOCCCCI)c3C2=O)C(=O)N1
• InChI: InChI=1S/C23H28IN3O7/c24-10-1-2-11-33-12-3-4-13-34-14-19(29)25-16-7-5-6-15-20(16)23(32)27(22(15)31)17-8-9-18(28)26-21(17)30/h5-7,17H,1-4,8-14H2,(H,25,29)(H,26,28,30)
• InChIKey: SBGWWXCECZIYKG-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.39
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[4-(4-iodobutoxy)butoxy]acetamide?

The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[4-(4-iodobutoxy)butoxy]acetamide (CID 139465973) is N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[4-(4-iodobutoxy)butoxy]acetamide.

What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[4-(4-iodobutoxy)butoxy]acetamide?

The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[4-(4-iodobutoxy)butoxy]acetamide is O=C1CCC(N2C(=O)c3cccc(NC(=O)COCCCCOCCCCI)c3C2=O)C(=O)N1.

What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[4-(4-iodobutoxy)butoxy]acetamide?

The InChIKey is SBGWWXCECZIYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28IN3O7/c24-10-1-2-11-33-12-3-4-13-34-14-19(29)25-16-7-5-6-15-20(16)23(32)27(22(15)31)17-8-9-18(28)26-21(17)30/h5-7,17H,1-4,8-14H2,(H,25,29)(H,26,28,30).

What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[4-(4-iodobutoxy)butoxy]acetamide?

N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[4-(4-iodobutoxy)butoxy]acetamide has a molecular weight of 585.39 g/mol, XLogP of 2.05, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[4-(4-iodobutoxy)butoxy]acetamide is sourced from PubChem (CID 139465973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).