3-[1-hydroxy-5-[4-[[1-[3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]azetidin-3-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H51N5O5 — CID 156554445

About 3-[1-hydroxy-5-[4-[[1-[3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]azetidin-3-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[1-hydroxy-5-[4-[[1-[3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]azetidin-3-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156554445) has the molecular formula C46H51N5O5 and a molecular weight of 753.94 g/mol. Its IUPAC name is 3-[1-hydroxy-5-[4-[[1-[3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]azetidin-3-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1-hydroxy-5-[4-[[1-[3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]azetidin-3-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156554445
• Molecular Formula: C46H51N5O5
• Molecular Weight: 753.94 g/mol
• Exact Mass: 753.39
• IUPAC Name: 3-[1-hydroxy-5-[4-[[1-[3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]azetidin-3-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(CCCN2CC(CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5O)CC3)C2)cc1)c1ccccc1
• InChI: InChI=1S/C46H51N5O5/c1-2-38(33-8-4-3-5-9-33)43(35-14-17-37(52)18-15-35)34-12-10-31(11-13-34)7-6-22-49-29-32(30-49)28-48-23-25-50(26-24-48)36-16-19-39-40(27-36)46(56)51(45(39)55)41-20-21-42(53)47-44(41)54/h3-5,8-19,27,32,41,45,52,55H,2,6-7,20-26,28-30H2,1H3,(H,47,53,54)/b43-38+
• InChIKey: BYYACEWZVMWIIC-ACBUMRBESA-N
• XLogP: 5.70
• TPSA: 116.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.94
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-5-[4-[[1-[3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]azetidin-3-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[1-hydroxy-5-[4-[[1-[3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]azetidin-3-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156554445) is 3-[1-hydroxy-5-[4-[[1-[3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]azetidin-3-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[1-hydroxy-5-[4-[[1-[3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]azetidin-3-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[1-hydroxy-5-[4-[[1-[3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]azetidin-3-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC/C(=C(\c1ccc(O)cc1)c1ccc(CCCN2CC(CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5O)CC3)C2)cc1)c1ccccc1.

What is the InChIKey of 3-[1-hydroxy-5-[4-[[1-[3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]azetidin-3-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BYYACEWZVMWIIC-ACBUMRBESA-N. The full InChI is InChI=1S/C46H51N5O5/c1-2-38(33-8-4-3-5-9-33)43(35-14-17-37(52)18-15-35)34-12-10-31(11-13-34)7-6-22-49-29-32(30-49)28-48-23-25-50(26-24-48)36-16-19-39-40(27-36)46(56)51(45(39)55)41-20-21-42(53)47-44(41)54/h3-5,8-19,27,32,41,45,52,55H,2,6-7,20-26,28-30H2,1H3,(H,47,53,54)/b43-38+.

What are the key properties of 3-[1-hydroxy-5-[4-[[1-[3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]azetidin-3-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[1-hydroxy-5-[4-[[1-[3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]azetidin-3-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 753.94 g/mol, XLogP of 5.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-hydroxy-5-[4-[[1-[3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]azetidin-3-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156554445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).