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

C45H45N5O11S — CID 171474930

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

2-(3,5-dioxopiperazin-2-yl)-5-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 171474930) has the molecular formula C45H45N5O11S and a molecular weight of 863.95 g/mol. Its IUPAC name is 2-(3,5-dioxopiperazin-2-yl)-5-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(3,5-dioxopiperazin-2-yl)-5-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 171474930
• Molecular Formula: C45H45N5O11S
• Molecular Weight: 863.95 g/mol
• Exact Mass: 863.28
• IUPAC Name: 2-(3,5-dioxopiperazin-2-yl)-5-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCOCCOCCN3CCN(c4ccc5c(c4)C(=O)N(C4NCC(=O)NC4=O)C5=O)CC3)cc2)cc1
• InChI: InChI=1S/C45H45N5O11S/c1-62(56,57)35-11-2-29(3-12-35)36-13-4-30-26-32(51)6-15-37(30)41(36)61-34-9-7-33(8-10-34)60-25-24-59-23-22-58-21-20-48-16-18-49(19-17-48)31-5-14-38-39(27-31)45(55)50(44(38)54)42-43(53)47-40(52)28-46-42/h2-15,26-27,42,46,51H,16-25,28H2,1H3,(H,47,52,53)
• InChIKey: FTZNGFUVXMINIP-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 193.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.95
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-(3,5-dioxopiperazin-2-yl)-5-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(3,5-dioxopiperazin-2-yl)-5-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione (CID 171474930) is 2-(3,5-dioxopiperazin-2-yl)-5-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-(3,5-dioxopiperazin-2-yl)-5-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione is CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCOCCOCCN3CCN(c4ccc5c(c4)C(=O)N(C4NCC(=O)NC4=O)C5=O)CC3)cc2)cc1.

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

The InChIKey is FTZNGFUVXMINIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N5O11S/c1-62(56,57)35-11-2-29(3-12-35)36-13-4-30-26-32(51)6-15-37(30)41(36)61-34-9-7-33(8-10-34)60-25-24-59-23-22-58-21-20-48-16-18-49(19-17-48)31-5-14-38-39(27-31)45(55)50(44(38)54)42-43(53)47-40(52)28-46-42/h2-15,26-27,42,46,51H,16-25,28H2,1H3,(H,47,52,53).

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

2-(3,5-dioxopiperazin-2-yl)-5-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 863.95 g/mol, XLogP of 3.81, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dioxopiperazin-2-yl)-5-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 171474930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).