2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione

C51H48N4O9S — CID 171446670

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 171446670) has the molecular formula C51H48N4O9S and a molecular weight of 893.03 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 171446670
• Molecular Formula: C51H48N4O9S
• Molecular Weight: 893.03 g/mol
• Exact Mass: 892.31
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: CS(=O)(=O)c1ccc(-c2ccc3cc(OCc4ccccc4)ccc3c2Oc2ccc(OCCCCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1
• InChI: InChI=1S/C51H48N4O9S/c1-65(60,61)41-18-9-35(10-19-41)42-20-11-36-31-40(63-33-34-7-3-2-4-8-34)17-22-43(36)48(42)64-39-15-13-38(14-16-39)62-30-6-5-25-53-26-28-54(29-27-53)37-12-21-44-45(32-37)51(59)55(50(44)58)46-23-24-47(56)52-49(46)57/h2-4,7-22,31-32,46H,5-6,23-30,33H2,1H3,(H,52,56,57)
• InChIKey: XSXNUBLVLCNNGN-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 151.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.03
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione (CID 171446670) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione is CS(=O)(=O)c1ccc(-c2ccc3cc(OCc4ccccc4)ccc3c2Oc2ccc(OCCCCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is XSXNUBLVLCNNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N4O9S/c1-65(60,61)41-18-9-35(10-19-41)42-20-11-36-31-40(63-33-34-7-3-2-4-8-34)17-22-43(36)48(42)64-39-15-13-38(14-16-39)62-30-6-5-25-53-26-28-54(29-27-53)37-12-21-44-45(32-37)51(59)55(50(44)58)46-23-24-47(56)52-49(46)57/h2-4,7-22,31-32,46H,5-6,23-30,33H2,1H3,(H,52,56,57).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 893.03 g/mol, XLogP of 7.66, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 171446670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).