3-[7-[2-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H46N4O6 — CID 146566170

About 3-[7-[2-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146566170) has the molecular formula C44H46N4O6 and a molecular weight of 726.87 g/mol. Its IUPAC name is 3-[7-[2-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146566170
• Molecular Formula: C44H46N4O6
• Molecular Weight: 726.87 g/mol
• Exact Mass: 726.34
• IUPAC Name: 3-[7-[2-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCN2CC3(C2)CN(CCOc2cccc4c2CN(C2CCC(=O)NC2=O)C4=O)C3)cc1)c1ccccc1
• InChI: InChI=1S/C44H46N4O6/c1-2-35(30-7-4-3-5-8-30)41(31-11-15-33(49)16-12-31)32-13-17-34(18-14-32)53-23-21-46-26-44(27-46)28-47(29-44)22-24-54-39-10-6-9-36-37(39)25-48(43(36)52)38-19-20-40(50)45-42(38)51/h3-18,38,49H,2,19-29H2,1H3,(H,45,50,51)
• InChIKey: OKIUIRIEKVAWCA-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 111.65 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	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[7-[2-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146566170) is 3-[7-[2-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC(=C(c1ccc(O)cc1)c1ccc(OCCN2CC3(C2)CN(CCOc2cccc4c2CN(C2CCC(=O)NC2=O)C4=O)C3)cc1)c1ccccc1.

What is the InChIKey of 3-[7-[2-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

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

What are the key properties of 3-[7-[2-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 726.87 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146566170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).