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

C44H46N4O6 — CID 146566281

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 146566281) has the molecular formula C44H46N4O6 and a molecular weight of 726.87 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 146566281
• Molecular Formula: C44H46N4O6
• Molecular Weight: 726.87 g/mol
• Exact Mass: 726.34
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCCCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C44H46N4O6/c1-2-36(30-9-5-3-6-10-30)41(31-11-16-34(49)17-12-31)32-13-18-35(19-14-32)54-28-8-4-7-23-46-24-26-47(27-25-46)33-15-20-37-38(29-33)44(53)48(43(37)52)39-21-22-40(50)45-42(39)51/h3,5-6,9-20,29,39,49H,2,4,7-8,21-28H2,1H3,(H,45,50,51)/b41-36-
• InChIKey: KGWQEIHSGNNQGN-GYILVKINSA-N
• XLogP: 6.53
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.87
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione (CID 146566281) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCCCCN2CCN(c3ccc4c(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-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is KGWQEIHSGNNQGN-GYILVKINSA-N. The full InChI is InChI=1S/C44H46N4O6/c1-2-36(30-9-5-3-6-10-30)41(31-11-16-34(49)17-12-31)32-13-18-35(19-14-32)54-28-8-4-7-23-46-24-26-47(27-25-46)33-15-20-37-38(29-33)44(53)48(43(37)52)39-21-22-40(50)45-42(39)51/h3,5-6,9-20,29,39,49H,2,4,7-8,21-28H2,1H3,(H,45,50,51)/b41-36-.

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 726.87 g/mol, XLogP of 6.53, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 146566281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).