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

C46H45N5O10S — CID 171058146

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]acetyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 171058146) has the molecular formula C46H45N5O10S and a molecular weight of 859.96 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]acetyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]acetyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 171058146
• Molecular Formula: C46H45N5O10S
• Molecular Weight: 859.96 g/mol
• Exact Mass: 859.29
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]acetyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: CCN(CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1)CC(=O)N1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C46H45N5O10S/c1-3-48(28-42(54)50-22-20-49(21-23-50)31-7-16-38-39(27-31)46(57)51(45(38)56)40-18-19-41(53)47-44(40)55)24-25-60-33-9-11-34(12-10-33)61-43-36(15-6-30-26-32(52)8-17-37(30)43)29-4-13-35(14-5-29)62(2,58)59/h4-17,26-27,40,52H,3,18-25,28H2,1-2H3,(H,47,53,55)
• InChIKey: NKWWCFLIALEVFE-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 183.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.96
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]acetyl]piperazin-1-yl]isoindole-1,3-dione (CID 171058146) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]acetyl]piperazin-1-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]acetyl]piperazin-1-yl]isoindole-1,3-dione is CCN(CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1)CC(=O)N1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

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

The InChIKey is NKWWCFLIALEVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N5O10S/c1-3-48(28-42(54)50-22-20-49(21-23-50)31-7-16-38-39(27-31)46(57)51(45(38)56)40-18-19-41(53)47-44(40)55)24-25-60-33-9-11-34(12-10-33)61-43-36(15-6-30-26-32(52)8-17-37(30)43)29-4-13-35(14-5-29)62(2,58)59/h4-17,26-27,40,52H,3,18-25,28H2,1-2H3,(H,47,53,55).

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]acetyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 859.96 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]acetyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 171058146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).