N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[(2S,5R)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetamide

C48H51N5O10S — CID 170775304

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[(2S,5R)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[(2S,5R)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetamide (PubChem CID 170775304) has the molecular formula C48H51N5O10S and a molecular weight of 890.03 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[(2S,5R)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[(2S,5R)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetamide
• PubChem CID: 170775304
• Molecular Formula: C48H51N5O10S
• Molecular Weight: 890.03 g/mol
• Exact Mass: 889.34
• IUPAC Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[(2S,5R)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetamide
• SMILES: C[C@@H]1CN(CCOCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)[C@@H](C)CN1CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1
• InChI: InChI=1S/C48H51N5O10S/c1-30-27-52(31(2)26-51(30)21-23-61-29-45(56)49-42-6-4-5-40-41(42)28-53(48(40)58)43-19-20-44(55)50-47(43)57)22-24-62-35-11-13-36(14-12-35)63-46-38(17-9-33-25-34(54)10-18-39(33)46)32-7-15-37(16-8-32)64(3,59)60/h4-18,25,30-31,43,54H,19-24,26-29H2,1-3H3,(H,49,56)(H,50,55,57)/t30-,31+,43?/m0/s1
• InChIKey: RUDUMIFOHXMAOP-SENORKCXSA-N
• XLogP: 5.60
• TPSA: 184.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.03
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
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 N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[(2S,5R)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetamide?

The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[(2S,5R)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetamide (CID 170775304) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[(2S,5R)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetamide.

What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[(2S,5R)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetamide?

The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[(2S,5R)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetamide is C[C@@H]1CN(CCOCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)[C@@H](C)CN1CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1.

What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[(2S,5R)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetamide?

The InChIKey is RUDUMIFOHXMAOP-SENORKCXSA-N. The full InChI is InChI=1S/C48H51N5O10S/c1-30-27-52(31(2)26-51(30)21-23-61-29-45(56)49-42-6-4-5-40-41(42)28-53(48(40)58)43-19-20-44(55)50-47(43)57)22-24-62-35-11-13-36(14-12-35)63-46-38(17-9-33-25-34(54)10-18-39(33)46)32-7-15-37(16-8-32)64(3,59)60/h4-18,25,30-31,43,54H,19-24,26-29H2,1-3H3,(H,49,56)(H,50,55,57)/t30-,31+,43?/m0/s1.

What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[(2S,5R)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetamide?

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[(2S,5R)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetamide has a molecular weight of 890.03 g/mol, XLogP of 5.60, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[(2S,5R)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetamide is sourced from PubChem (CID 170775304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).