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

C47H45N5O7 — CID 146566298

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

2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[6-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]-3-pyridinyl]piperazin-1-yl]propoxy]isoindole-1,3-dione (PubChem CID 146566298) has the molecular formula C47H45N5O7 and a molecular weight of 791.91 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[6-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]-3-pyridinyl]piperazin-1-yl]propoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[6-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]-3-pyridinyl]piperazin-1-yl]propoxy]isoindole-1,3-dione
• PubChem CID: 146566298
• Molecular Formula: C47H45N5O7
• Molecular Weight: 791.91 g/mol
• Exact Mass: 791.33
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[6-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]-3-pyridinyl]piperazin-1-yl]propoxy]isoindole-1,3-dione
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(Oc2ccc(N3CCN(CCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)cc1)c1ccccc1
• InChI: InChI=1S/C47H45N5O7/c1-2-38(31-7-4-3-5-8-31)44(32-9-14-35(53)15-10-32)33-11-16-36(17-12-33)59-43-22-13-34(30-48-43)51-26-24-50(25-27-51)23-6-28-58-37-18-19-39-40(29-37)47(57)52(46(39)56)41-20-21-42(54)49-45(41)55/h3-5,7-19,22,29-30,41,53H,2,6,20-21,23-28H2,1H3,(H,49,54,55)/b44-38-
• InChIKey: AFHHBFFELGIRHA-XUMWXMTGSA-N
• XLogP: 6.94
• TPSA: 141.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.91
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[6-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]-3-pyridinyl]piperazin-1-yl]propoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[6-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]-3-pyridinyl]piperazin-1-yl]propoxy]isoindole-1,3-dione (CID 146566298) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[6-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]-3-pyridinyl]piperazin-1-yl]propoxy]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[6-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]-3-pyridinyl]piperazin-1-yl]propoxy]isoindole-1,3-dione is CC/C(=C(\c1ccc(O)cc1)c1ccc(Oc2ccc(N3CCN(CCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)cc1)c1ccccc1.

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

The InChIKey is AFHHBFFELGIRHA-XUMWXMTGSA-N. The full InChI is InChI=1S/C47H45N5O7/c1-2-38(31-7-4-3-5-8-31)44(32-9-14-35(53)15-10-32)33-11-16-36(17-12-33)59-43-22-13-34(30-48-43)51-26-24-50(25-27-51)23-6-28-58-37-18-19-39-40(29-37)47(57)52(46(39)56)41-20-21-42(54)49-45(41)55/h3-5,7-19,22,29-30,41,53H,2,6,20-21,23-28H2,1H3,(H,49,54,55)/b44-38-.

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

2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[6-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]-3-pyridinyl]piperazin-1-yl]propoxy]isoindole-1,3-dione has a molecular weight of 791.91 g/mol, XLogP of 6.94, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[6-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]-3-pyridinyl]piperazin-1-yl]propoxy]isoindole-1,3-dione is sourced from PubChem (CID 146566298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).