2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-(4-phenylpiperazin-1-yl)hexyl]acetamide

C31H37N5O6 — CID 163732964

About 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-(4-phenylpiperazin-1-yl)hexyl]acetamide

2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-(4-phenylpiperazin-1-yl)hexyl]acetamide (PubChem CID 163732964) has the molecular formula C31H37N5O6 and a molecular weight of 575.67 g/mol. Its IUPAC name is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-(4-phenylpiperazin-1-yl)hexyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-(4-phenylpiperazin-1-yl)hexyl]acetamide
• PubChem CID: 163732964
• Molecular Formula: C31H37N5O6
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.27
• IUPAC Name: 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-(4-phenylpiperazin-1-yl)hexyl]acetamide
• SMILES: O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCN1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C31H37N5O6/c37-26-14-13-24(29(39)33-26)36-30(40)23-11-8-12-25(28(23)31(36)41)42-21-27(38)32-15-6-1-2-7-16-34-17-19-35(20-18-34)22-9-4-3-5-10-22/h3-5,8-12,24H,1-2,6-7,13-21H2,(H,32,38)(H,33,37,39)
• InChIKey: LBELQUDAHNSMMO-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-(4-phenylpiperazin-1-yl)hexyl]acetamide?

The IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-(4-phenylpiperazin-1-yl)hexyl]acetamide (CID 163732964) is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-(4-phenylpiperazin-1-yl)hexyl]acetamide.

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

The canonical SMILES for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-(4-phenylpiperazin-1-yl)hexyl]acetamide is O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCN1CCN(c2ccccc2)CC1.

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

The InChIKey is LBELQUDAHNSMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O6/c37-26-14-13-24(29(39)33-26)36-30(40)23-11-8-12-25(28(23)31(36)41)42-21-27(38)32-15-6-1-2-7-16-34-17-19-35(20-18-34)22-9-4-3-5-10-22/h3-5,8-12,24H,1-2,6-7,13-21H2,(H,32,38)(H,33,37,39).

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

2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-(4-phenylpiperazin-1-yl)hexyl]acetamide has a molecular weight of 575.67 g/mol, XLogP of 1.97, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-(4-phenylpiperazin-1-yl)hexyl]acetamide is sourced from PubChem (CID 163732964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).