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

C46H51N5O4 — CID 146566358

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

3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione (PubChem CID 146566358) has the molecular formula C46H51N5O4 and a molecular weight of 737.95 g/mol. Its IUPAC name is 3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
• PubChem CID: 146566358
• Molecular Formula: C46H51N5O4
• Molecular Weight: 737.95 g/mol
• Exact Mass: 737.39
• IUPAC Name: 3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)N(C)C4=O)C5=O)CC3)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C46H51N5O4/c1-3-40(33-7-5-4-6-8-33)44(35-11-16-39(52)17-12-35)34-9-13-37(14-10-34)49-23-21-32(22-24-49)30-48-25-27-50(28-26-48)38-15-18-41-36(29-38)31-51(45(41)54)42-19-20-43(53)47(2)46(42)55/h4-18,29,32,42,52H,3,19-28,30-31H2,1-2H3/b44-40+
• InChIKey: XXLLDCJMLFUEHO-NECFUIDXSA-N
• XLogP: 6.90
• TPSA: 87.64 Ų
• H-Bond Donors: 1
• 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	6.90
H-Bond Donors ≤ 5	1
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-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione (CID 146566358) is 3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione is CC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)N(C)C4=O)C5=O)CC3)CC2)cc1)c1ccccc1.

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

The InChIKey is XXLLDCJMLFUEHO-NECFUIDXSA-N. The full InChI is InChI=1S/C46H51N5O4/c1-3-40(33-7-5-4-6-8-33)44(35-11-16-39(52)17-12-35)34-9-13-37(14-10-34)49-23-21-32(22-24-49)30-48-25-27-50(28-26-48)38-15-18-41-36(29-38)31-51(45(41)54)42-19-20-43(53)47(2)46(42)55/h4-18,29,32,42,52H,3,19-28,30-31H2,1-2H3/b44-40+.

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

3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione has a molecular weight of 737.95 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione is sourced from PubChem (CID 146566358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).