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

C46H48N4O8S — CID 171446810

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

3-[5-[4-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171446810) has the molecular formula C46H48N4O8S and a molecular weight of 816.98 g/mol. Its IUPAC name is 3-[5-[4-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171446810
• Molecular Formula: C46H48N4O8S
• Molecular Weight: 816.98 g/mol
• Exact Mass: 816.32
• IUPAC Name: 3-[5-[4-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCCCOc1ccc2c(Oc3ccc(OCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)cc3)c(-c3ccc(S(C)(=O)=O)cc3)ccc2c1
• InChI: InChI=1S/C46H48N4O8S/c1-3-4-26-56-37-14-18-40-32(28-37)8-17-39(31-6-15-38(16-7-31)59(2,54)55)44(40)58-36-12-10-35(11-13-36)57-27-25-48-21-23-49(24-22-48)34-9-5-33-30-50(46(53)41(33)29-34)42-19-20-43(51)47-45(42)52/h5-18,28-29,42H,3-4,19-27,30H2,1-2H3,(H,47,51,52)
• InChIKey: TZJHWVMZZLEGAN-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 134.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.98
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3-[5-[4-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171446810) is 3-[5-[4-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[4-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCCCOc1ccc2c(Oc3ccc(OCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)cc3)c(-c3ccc(S(C)(=O)=O)cc3)ccc2c1.

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

The InChIKey is TZJHWVMZZLEGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N4O8S/c1-3-4-26-56-37-14-18-40-32(28-37)8-17-39(31-6-15-38(16-7-31)59(2,54)55)44(40)58-36-12-10-35(11-13-36)57-27-25-48-21-23-49(24-22-48)34-9-5-33-30-50(46(53)41(33)29-34)42-19-20-43(51)47-45(42)52/h5-18,28-29,42H,3-4,19-27,30H2,1-2H3,(H,47,51,52).

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

3-[5-[4-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 816.98 g/mol, XLogP of 6.84, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[2-[4-[6-butoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171446810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).