3-[5-[4-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H44N4O9S — CID 171058152

About 3-[5-[4-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171058152) has the molecular formula C44H44N4O9S and a molecular weight of 804.92 g/mol. Its IUPAC name is 3-[5-[4-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171058152
• Molecular Formula: C44H44N4O9S
• Molecular Weight: 804.92 g/mol
• Exact Mass: 804.28
• IUPAC Name: 3-[5-[4-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCOCCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)cc2)cc1
• InChI: InChI=1S/C44H44N4O9S/c1-58(53,54)36-12-3-29(4-13-36)37-14-5-30-26-33(49)7-15-38(30)42(37)57-35-10-8-34(9-11-35)56-25-24-55-23-22-46-18-20-47(21-19-46)32-6-2-31-28-48(44(52)39(31)27-32)40-16-17-41(50)45-43(40)51/h2-15,26-27,40,49H,16-25,28H2,1H3,(H,45,50,51)
• InChIKey: NSGWSPYXCNJDTP-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 155.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.92
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', '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 3-[5-[4-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171058152) is 3-[5-[4-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCOCCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)cc2)cc1.

What is the InChIKey of 3-[5-[4-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NSGWSPYXCNJDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N4O9S/c1-58(53,54)36-12-3-29(4-13-36)37-14-5-30-26-33(49)7-15-38(30)42(37)57-35-10-8-34(9-11-35)56-25-24-55-23-22-46-18-20-47(21-19-46)32-6-2-31-28-48(44(52)39(31)27-32)40-16-17-41(50)45-43(40)51/h2-15,26-27,40,49H,16-25,28H2,1H3,(H,45,50,51).

What are the key properties of 3-[5-[4-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 804.92 g/mol, XLogP of 5.39, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171058152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).