3-[6-[[6-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H45N5O6 — CID 146566533

About 3-[6-[[6-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[6-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146566533) has the molecular formula C46H45N5O6 and a molecular weight of 763.90 g/mol. Its IUPAC name is 3-[6-[[6-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[6-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146566533
• Molecular Formula: C46H45N5O6
• Molecular Weight: 763.90 g/mol
• Exact Mass: 763.34
• IUPAC Name: 3-[6-[[6-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCN(c3ccc(Oc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)cn3)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C46H45N5O6/c1-2-39(31-6-4-3-5-7-31)44(32-8-12-35(52)13-9-32)33-10-14-36(15-11-33)56-27-26-49-22-24-50(25-23-49)42-20-17-38(29-47-42)57-37-16-18-40-34(28-37)30-51(46(40)55)41-19-21-43(53)48-45(41)54/h3-18,20,28-29,41,52H,2,19,21-27,30H2,1H3,(H,48,53,54)/b44-39-
• InChIKey: PFPHMJOLWDASAC-MLQFJZEUSA-N
• XLogP: 6.91
• TPSA: 124.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.90
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
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 3-[6-[[6-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[6-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146566533) is 3-[6-[[6-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[6-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[6-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCN(c3ccc(Oc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)cn3)CC2)cc1)c1ccccc1.

What is the InChIKey of 3-[6-[[6-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PFPHMJOLWDASAC-MLQFJZEUSA-N. The full InChI is InChI=1S/C46H45N5O6/c1-2-39(31-6-4-3-5-7-31)44(32-8-12-35(52)13-9-32)33-10-14-36(15-11-33)56-27-26-49-22-24-50(25-23-49)42-20-17-38(29-47-42)57-37-16-18-40-34(28-37)30-51(46(40)55)41-19-21-43(53)48-45(41)54/h3-18,20,28-29,41,52H,2,19,21-27,30H2,1H3,(H,48,53,54)/b44-39-.

What are the key properties of 3-[6-[[6-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[6-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 763.90 g/mol, XLogP of 6.91, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[6-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146566533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).