9-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]nonanamide

C47H57N5O10S — CID 167117591

About 9-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]nonanamide

9-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]nonanamide (PubChem CID 167117591) has the molecular formula C47H57N5O10S and a molecular weight of 884.06 g/mol. Its IUPAC name is 9-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]nonanamide.

Molecular Properties

• Compound Name: 9-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]nonanamide
• PubChem CID: 167117591
• Molecular Formula: C47H57N5O10S
• Molecular Weight: 884.06 g/mol
• Exact Mass: 883.38
• IUPAC Name: 9-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]nonanamide
• SMILES: CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CCCCCCCCN4CCC(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)c3C2=O)ccc1OC
• InChI: InChI=1S/C47H57N5O10S/c1-4-62-40-27-32(16-19-39(40)61-2)38(29-63(3,59)60)52-46(57)35-12-11-13-36(43(35)47(52)58)48-41(53)14-9-7-5-6-8-10-23-50-24-21-30(22-25-50)31-15-17-34-33(26-31)28-51(45(34)56)37-18-20-42(54)49-44(37)55/h11-13,15-17,19,26-27,30,37-38H,4-10,14,18,20-25,28-29H2,1-3H3,(H,48,53)(H,49,54,55)
• InChIKey: ZPPGLUMTBJOVAA-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 188.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.06
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
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 9-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]nonanamide?

The IUPAC name of 9-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]nonanamide (CID 167117591) is 9-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]nonanamide.

What is the SMILES notation for 9-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]nonanamide?

The canonical SMILES for 9-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]nonanamide is CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CCCCCCCCN4CCC(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)c3C2=O)ccc1OC.

What is the InChIKey of 9-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]nonanamide?

The InChIKey is ZPPGLUMTBJOVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57N5O10S/c1-4-62-40-27-32(16-19-39(40)61-2)38(29-63(3,59)60)52-46(57)35-12-11-13-36(43(35)47(52)58)48-41(53)14-9-7-5-6-8-10-23-50-24-21-30(22-25-50)31-15-17-34-33(26-31)28-51(45(34)56)37-18-20-42(54)49-44(37)55/h11-13,15-17,19,26-27,30,37-38H,4-10,14,18,20-25,28-29H2,1-3H3,(H,48,53)(H,49,54,55).

What are the key properties of 9-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]nonanamide?

9-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]nonanamide has a molecular weight of 884.06 g/mol, XLogP of 5.79, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]nonanamide is sourced from PubChem (CID 167117591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).