3-[7-[4-[2-[2-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C50H56N4O10S — CID 171446843

About 3-[7-[4-[2-[2-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[2-[2-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171446843) has the molecular formula C50H56N4O10S and a molecular weight of 905.08 g/mol. Its IUPAC name is 3-[7-[4-[2-[2-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[2-[2-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171446843
• Molecular Formula: C50H56N4O10S
• Molecular Weight: 905.08 g/mol
• Exact Mass: 904.37
• IUPAC Name: 3-[7-[4-[2-[2-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCCCOc1ccc2c(Oc3ccc(OCCOCCOCCN4CCN(c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c(-c3ccc(S(C)(=O)=O)cc3)ccc2c1
• InChI: InChI=1S/C50H56N4O10S/c1-3-4-27-62-39-15-19-42-36(33-39)10-18-41(35-8-16-40(17-9-35)65(2,58)59)48(42)64-38-13-11-37(12-14-38)63-32-31-61-30-29-60-28-26-52-22-24-53(25-23-52)45-7-5-6-43-44(45)34-54(50(43)57)46-20-21-47(55)51-49(46)56/h5-19,33,46H,3-4,20-32,34H2,1-2H3,(H,51,55,56)
• InChIKey: ZGNIMRQAOHZBML-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 153.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.08
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 3-[7-[4-[2-[2-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[2-[2-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171446843) is 3-[7-[4-[2-[2-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[2-[2-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[2-[2-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCCCOc1ccc2c(Oc3ccc(OCCOCCOCCN4CCN(c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c(-c3ccc(S(C)(=O)=O)cc3)ccc2c1.

What is the InChIKey of 3-[7-[4-[2-[2-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZGNIMRQAOHZBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N4O10S/c1-3-4-27-62-39-15-19-42-36(33-39)10-18-41(35-8-16-40(17-9-35)65(2,58)59)48(42)64-38-13-11-37(12-14-38)63-32-31-61-30-29-60-28-26-52-22-24-53(25-23-52)45-7-5-6-43-44(45)34-54(50(43)57)46-20-21-47(55)51-49(46)56/h5-19,33,46H,3-4,20-32,34H2,1-2H3,(H,51,55,56).

What are the key properties of 3-[7-[4-[2-[2-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[2-[2-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 905.08 g/mol, XLogP of 6.88, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[2-[2-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171446843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).