3-[6-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H51N5O4 — CID 146566172

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

3-[6-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146566172) has the molecular formula C46H51N5O4 and a molecular weight of 737.95 g/mol. Its IUPAC name is 3-[6-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146566172
• Molecular Formula: C46H51N5O4
• Molecular Weight: 737.95 g/mol
• Exact Mass: 737.39
• IUPAC Name: 3-[6-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(N2CCC(C)(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C46H51N5O4/c1-3-39(32-7-5-4-6-8-32)43(34-11-16-38(52)17-12-34)33-9-13-36(14-10-33)49-23-21-46(2,22-24-49)31-48-25-27-50(28-26-48)37-15-18-40-35(29-37)30-51(45(40)55)41-19-20-42(53)47-44(41)54/h4-18,29,41,52H,3,19-28,30-31H2,1-2H3,(H,47,53,54)
• InChIKey: AQUKFQSJMQGZAO-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.95
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146566172) is 3-[6-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC(=C(c1ccc(O)cc1)c1ccc(N2CCC(C)(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1.

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

The InChIKey is AQUKFQSJMQGZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N5O4/c1-3-39(32-7-5-4-6-8-32)43(34-11-16-38(52)17-12-34)33-9-13-36(14-10-33)49-23-21-46(2,22-24-49)31-48-25-27-50(28-26-48)37-15-18-40-35(29-37)30-51(45(40)55)41-19-20-42(53)47-44(41)54/h4-18,29,41,52H,3,19-28,30-31H2,1-2H3,(H,47,53,54).

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

3-[6-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 737.95 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146566172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).