4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperidin-4-yl]ethyl]-N-ethyl-N-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]benzamide

C59H61N5O10S — CID 171058171

About 4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperidin-4-yl]ethyl]-N-ethyl-N-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]benzamide

4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperidin-4-yl]ethyl]-N-ethyl-N-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]benzamide (PubChem CID 171058171) has the molecular formula C59H61N5O10S and a molecular weight of 1032.23 g/mol. Its IUPAC name is 4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperidin-4-yl]ethyl]-N-ethyl-N-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperidin-4-yl]ethyl]-N-ethyl-N-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]benzamide
• PubChem CID: 171058171
• Molecular Formula: C59H61N5O10S
• Molecular Weight: 1032.23 g/mol
• Exact Mass: 1031.41
• IUPAC Name: 4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperidin-4-yl]ethyl]-N-ethyl-N-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]benzamide
• SMILES: CCN(CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1)C(=O)c1ccc(CCC2CCN(C3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1
• InChI: InChI=1S/C59H61N5O10S/c1-3-61(35-36-73-45-17-19-46(20-18-45)74-55-48(23-15-42-37-44(65)16-24-49(42)55)40-13-21-47(22-14-40)75(2,71)72)57(68)41-11-9-38(10-12-41)7-8-39-27-31-62(32-28-39)43-29-33-63(34-30-43)51-6-4-5-50-54(51)59(70)64(58(50)69)52-25-26-53(66)60-56(52)67/h4-6,9-24,37,39,43,52,65H,3,7-8,25-36H2,1-2H3,(H,60,66,67)
• InChIKey: KRIGKQFQLJYXOE-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 183.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.23
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperidin-4-yl]ethyl]-N-ethyl-N-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]benzamide?

The IUPAC name of 4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperidin-4-yl]ethyl]-N-ethyl-N-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]benzamide (CID 171058171) is 4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperidin-4-yl]ethyl]-N-ethyl-N-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]benzamide.

What is the SMILES notation for 4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperidin-4-yl]ethyl]-N-ethyl-N-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]benzamide?

The canonical SMILES for 4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperidin-4-yl]ethyl]-N-ethyl-N-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]benzamide is CCN(CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1)C(=O)c1ccc(CCC2CCN(C3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1.

What is the InChIKey of 4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperidin-4-yl]ethyl]-N-ethyl-N-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]benzamide?

The InChIKey is KRIGKQFQLJYXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61N5O10S/c1-3-61(35-36-73-45-17-19-46(20-18-45)74-55-48(23-15-42-37-44(65)16-24-49(42)55)40-13-21-47(22-14-40)75(2,71)72)57(68)41-11-9-38(10-12-41)7-8-39-27-31-62(32-28-39)43-29-33-63(34-30-43)51-6-4-5-50-54(51)59(70)64(58(50)69)52-25-26-53(66)60-56(52)67/h4-6,9-24,37,39,43,52,65H,3,7-8,25-36H2,1-2H3,(H,60,66,67).

What are the key properties of 4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperidin-4-yl]ethyl]-N-ethyl-N-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]benzamide?

4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperidin-4-yl]ethyl]-N-ethyl-N-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]benzamide has a molecular weight of 1032.23 g/mol, XLogP of 8.66, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperidin-4-yl]ethyl]-N-ethyl-N-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]benzamide is sourced from PubChem (CID 171058171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).