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

C42H40N4O10S — CID 171058144

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

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 171058144) has the molecular formula C42H40N4O10S and a molecular weight of 792.87 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]ethylamino]isoindole-1,3-dione
• PubChem CID: 171058144
• Molecular Formula: C42H40N4O10S
• Molecular Weight: 792.87 g/mol
• Exact Mass: 792.25
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]ethylamino]isoindole-1,3-dione
• SMILES: CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCNCCOCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1
• InChI: InChI=1S/C42H40N4O10S/c1-57(52,53)32-11-2-26(3-12-32)33-13-4-27-24-29(47)6-15-34(27)39(33)56-31-9-7-30(8-10-31)55-23-19-43-18-21-54-22-20-44-28-5-14-35-36(25-28)42(51)46(41(35)50)37-16-17-38(48)45-40(37)49/h2-15,24-25,37,43-44,47H,16-23H2,1H3,(H,45,48,49)
• InChIKey: KDRSAJVBHJSNQT-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 189.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.87
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
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 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]ethylamino]isoindole-1,3-dione (CID 171058144) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]ethylamino]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]ethylamino]isoindole-1,3-dione is CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCNCCOCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]ethylamino]isoindole-1,3-dione?

The InChIKey is KDRSAJVBHJSNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O10S/c1-57(52,53)32-11-2-26(3-12-32)33-13-4-27-24-29(47)6-15-34(27)39(33)56-31-9-7-30(8-10-31)55-23-19-43-18-21-54-22-20-44-28-5-14-35-36(25-28)42(51)46(41(35)50)37-16-17-38(48)45-40(37)49/h2-15,24-25,37,43-44,47H,16-23H2,1H3,(H,45,48,49).

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

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 792.87 g/mol, XLogP of 4.91, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 171058144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).