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

C46H52N4O5 — CID 146566176

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

3-[6-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146566176) has the molecular formula C46H52N4O5 and a molecular weight of 740.95 g/mol. Its IUPAC name is 3-[6-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146566176
• Molecular Formula: C46H52N4O5
• Molecular Weight: 740.95 g/mol
• Exact Mass: 740.39
• IUPAC Name: 3-[6-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCCCCN2C(C)CN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2C)cc1)c1ccccc1
• InChI: InChI=1S/C46H52N4O5/c1-4-40(33-11-7-5-8-12-33)44(34-13-18-38(51)19-14-34)35-15-20-39(21-16-35)55-26-10-6-9-25-49-31(2)28-48(29-32(49)3)37-17-22-41-36(27-37)30-50(46(41)54)42-23-24-43(52)47-45(42)53/h5,7-8,11-22,27,31-32,42,51H,4,6,9-10,23-26,28-30H2,1-3H3,(H,47,52,53)/b44-40-
• InChIKey: VNKJDGMSDPMKGN-ZJWNILRBSA-N
• XLogP: 7.67
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.95
LogP ≤ 5	7.67
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-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146566176) is 3-[6-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCCCCN2C(C)CN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2C)cc1)c1ccccc1.

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

The InChIKey is VNKJDGMSDPMKGN-ZJWNILRBSA-N. The full InChI is InChI=1S/C46H52N4O5/c1-4-40(33-11-7-5-8-12-33)44(34-13-18-38(51)19-14-34)35-15-20-39(21-16-35)55-26-10-6-9-25-49-31(2)28-48(29-32(49)3)37-17-22-41-36(27-37)30-50(46(41)54)42-23-24-43(52)47-45(42)53/h5,7-8,11-22,27,31-32,42,51H,4,6,9-10,23-26,28-30H2,1-3H3,(H,47,52,53)/b44-40-.

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

3-[6-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 740.95 g/mol, XLogP of 7.67, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146566176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).