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

C43H45N5O6 — CID 146566241

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

2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione (PubChem CID 146566241) has the molecular formula C43H45N5O6 and a molecular weight of 727.86 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione
• PubChem CID: 146566241
• Molecular Formula: C43H45N5O6
• Molecular Weight: 727.86 g/mol
• Exact Mass: 727.34
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCN(CCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C43H45N5O6/c1-2-34(29-7-4-3-5-8-29)39(30-11-15-32(49)16-12-30)31-13-17-33(18-14-31)54-28-27-47-25-23-46(24-26-47)22-21-44-36-10-6-9-35-40(36)43(53)48(42(35)52)37-19-20-38(50)45-41(37)51/h3-18,37,44,49H,2,19-28H2,1H3,(H,45,50,51)/b39-34-
• InChIKey: UMZOZPGDJLNRNA-RSHGFABKSA-N
• XLogP: 5.27
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.86
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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)-4-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione (CID 146566241) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCN(CCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1.

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

The InChIKey is UMZOZPGDJLNRNA-RSHGFABKSA-N. The full InChI is InChI=1S/C43H45N5O6/c1-2-34(29-7-4-3-5-8-29)39(30-11-15-32(49)16-12-30)31-13-17-33(18-14-31)54-28-27-47-25-23-46(24-26-47)22-21-44-36-10-6-9-35-40(36)43(53)48(42(35)52)37-19-20-38(50)45-41(37)51/h3-18,37,44,49H,2,19-28H2,1H3,(H,45,50,51)/b39-34-.

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

2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione has a molecular weight of 727.86 g/mol, XLogP of 5.27, 13 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)-4-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 146566241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).