2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]propylamino]isoindole-1,3-dione

C44H47N5O6 — CID 146566692

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]propylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]propylamino]isoindole-1,3-dione (PubChem CID 146566692) has the molecular formula C44H47N5O6 and a molecular weight of 741.89 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]propylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]propylamino]isoindole-1,3-dione
• PubChem CID: 146566692
• Molecular Formula: C44H47N5O6
• Molecular Weight: 741.89 g/mol
• Exact Mass: 741.35
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]propylamino]isoindole-1,3-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCN2CCN(CCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C44H47N5O6/c1-2-36(30-7-4-3-5-8-30)41(31-9-14-34(50)15-10-31)32-11-16-35(17-12-32)55-28-27-48-25-23-47(24-26-48)22-6-21-45-33-13-18-37-38(29-33)44(54)49(43(37)53)39-19-20-40(51)46-42(39)52/h3-5,7-18,29,39,45,50H,2,6,19-28H2,1H3,(H,46,51,52)
• InChIKey: NDRPJSGFDOOKGV-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.89
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]propylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]propylamino]isoindole-1,3-dione (CID 146566692) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]propylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]propylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]propylamino]isoindole-1,3-dione is CCC(=C(c1ccc(O)cc1)c1ccc(OCCN2CCN(CCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]propylamino]isoindole-1,3-dione?

The InChIKey is NDRPJSGFDOOKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N5O6/c1-2-36(30-7-4-3-5-8-30)41(31-9-14-34(50)15-10-31)32-11-16-35(17-12-32)55-28-27-48-25-23-47(24-26-48)22-6-21-45-33-13-18-37-38(29-33)44(54)49(43(37)53)39-19-20-40(51)46-42(39)52/h3-5,7-18,29,39,45,50H,2,6,19-28H2,1H3,(H,46,51,52).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]propylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]propylamino]isoindole-1,3-dione has a molecular weight of 741.89 g/mol, XLogP of 5.66, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]propylamino]isoindole-1,3-dione is sourced from PubChem (CID 146566692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).