3-[7-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H47N5O10S — CID 171446702

About 3-[7-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171446702) has the molecular formula C46H47N5O10S and a molecular weight of 861.97 g/mol. Its IUPAC name is 3-[7-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171446702
• Molecular Formula: C46H47N5O10S
• Molecular Weight: 861.97 g/mol
• Exact Mass: 861.30
• IUPAC Name: 3-[7-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCNCCOCC(=O)N3CCN(c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1
• InChI: InChI=1S/C46H47N5O10S/c1-62(57,58)35-13-5-30(6-14-35)36-15-7-31-27-32(52)8-16-37(31)44(36)61-34-11-9-33(10-12-34)60-26-20-47-19-25-59-29-43(54)50-23-21-49(22-24-50)40-4-2-3-38-39(40)28-51(46(38)56)41-17-18-42(53)48-45(41)55/h2-16,27,41,47,52H,17-26,28-29H2,1H3,(H,48,53,55)
• InChIKey: ADBIABAXGCWFJE-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 184.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.97
LogP ≤ 5	4.50
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 3-[7-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171446702) is 3-[7-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCNCCOCC(=O)N3CCN(c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1.

What is the InChIKey of 3-[7-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ADBIABAXGCWFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47N5O10S/c1-62(57,58)35-13-5-30(6-14-35)36-15-7-31-27-32(52)8-16-37(31)44(36)61-34-11-9-33(10-12-34)60-26-20-47-19-25-59-29-43(54)50-23-21-49(22-24-50)40-4-2-3-38-39(40)28-51(46(38)56)41-17-18-42(53)48-45(41)55/h2-16,27,41,47,52H,17-26,28-29H2,1H3,(H,48,53,55).

What are the key properties of 3-[7-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 861.97 g/mol, XLogP of 4.50, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]acetyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171446702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).