2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione

C42H38N4O9S — CID 171058153

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 171058153) has the molecular formula C42H38N4O9S and a molecular weight of 774.85 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 171058153
• Molecular Formula: C42H38N4O9S
• Molecular Weight: 774.85 g/mol
• Exact Mass: 774.24
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1
• InChI: InChI=1S/C42H38N4O9S/c1-56(52,53)32-11-2-26(3-12-32)33-13-4-27-24-29(47)6-15-34(27)39(33)55-31-9-7-30(8-10-31)54-23-22-44-18-20-45(21-19-44)28-5-14-35-36(25-28)42(51)46(41(35)50)37-16-17-38(48)43-40(37)49/h2-15,24-25,37,47H,16-23H2,1H3,(H,43,48,49)
• InChIKey: OEDPRCFZXZJUKZ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 162.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.85
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione (CID 171058153) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione is CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCN(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-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is OEDPRCFZXZJUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4O9S/c1-56(52,53)32-11-2-26(3-12-32)33-13-4-27-24-29(47)6-15-34(27)39(33)55-31-9-7-30(8-10-31)54-23-22-44-18-20-45(21-19-44)28-5-14-35-36(25-28)42(51)46(41(35)50)37-16-17-38(48)43-40(37)49/h2-15,24-25,37,47H,16-23H2,1H3,(H,43,48,49).

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 774.85 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 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-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 171058153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).