3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H50N4O5 — CID 154964161

About 3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154964161) has the molecular formula C45H50N4O5 and a molecular weight of 726.92 g/mol. Its IUPAC name is 3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 154964161
• Molecular Formula: C45H50N4O5
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.38
• IUPAC Name: 3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCCCN2CCCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CCC2)cc1)c1ccccc1
• InChI: InChI=1S/C45H50N4O5/c1-2-39(32-10-4-3-5-11-32)43(33-12-17-37(50)18-13-33)34-14-19-38(20-15-34)54-29-7-6-24-47-25-8-27-48(28-9-26-47)36-16-21-40-35(30-36)31-49(45(40)53)41-22-23-42(51)46-44(41)52/h3-5,10-21,30,41,50H,2,6-9,22-29,31H2,1H3,(H,46,51,52)/b43-39-
• InChIKey: OSGKSINDTRAJFC-MBJURZOESA-N
• XLogP: 7.28
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154964161) is 3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCCCN2CCCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CCC2)cc1)c1ccccc1.

What is the InChIKey of 3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is OSGKSINDTRAJFC-MBJURZOESA-N. The full InChI is InChI=1S/C45H50N4O5/c1-2-39(32-10-4-3-5-11-32)43(33-12-17-37(50)18-13-33)34-14-19-38(20-15-34)54-29-7-6-24-47-25-8-27-48(28-9-26-47)36-16-21-40-35(30-36)31-49(45(40)53)41-22-23-42(51)46-44(41)52/h3-5,10-21,30,41,50H,2,6-9,22-29,31H2,1H3,(H,46,51,52)/b43-39-.

What are the key properties of 3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 726.92 g/mol, XLogP of 7.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154964161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).