3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione

C45H50N4O5 — CID 146566602

About 3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione

3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione (PubChem CID 146566602) has the molecular formula C45H50N4O5 and a molecular weight of 726.92 g/mol. Its IUPAC name is 3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
• PubChem CID: 146566602
• Molecular Formula: C45H50N4O5
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.38
• IUPAC Name: 3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)N(C)C3=O)C4=O)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C45H50N4O5/c1-3-39(32-10-6-4-7-11-32)43(33-12-17-37(50)18-13-33)34-14-19-38(20-15-34)54-29-9-5-8-24-47-25-27-48(28-26-47)36-16-21-40-35(30-36)31-49(44(40)52)41-22-23-42(51)46(2)45(41)53/h4,6-7,10-21,30,41,50H,3,5,8-9,22-29,31H2,1-2H3
• InChIKey: ZSKXQPZDUVTPHN-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
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-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione (CID 146566602) is 3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione is CCC(=C(c1ccc(O)cc1)c1ccc(OCCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)N(C)C3=O)C4=O)CC2)cc1)c1ccccc1.

What is the InChIKey of 3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione?

The InChIKey is ZSKXQPZDUVTPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N4O5/c1-3-39(32-10-6-4-7-11-32)43(33-12-17-37(50)18-13-33)34-14-19-38(20-15-34)54-29-9-5-8-24-47-25-27-48(28-26-47)36-16-21-40-35(30-36)31-49(44(40)52)41-22-23-42(51)46(2)45(41)53/h4,6-7,10-21,30,41,50H,3,5,8-9,22-29,31H2,1-2H3.

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

3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione has a molecular weight of 726.92 g/mol, XLogP of 7.24, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione is sourced from PubChem (CID 146566602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).