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

C48H55N5O4 — CID 146566193

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

3-[6-[4-[[1-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146566193) has the molecular formula C48H55N5O4 and a molecular weight of 766.00 g/mol. Its IUPAC name is 3-[6-[4-[[1-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[1-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146566193
• Molecular Formula: C48H55N5O4
• Molecular Weight: 766.00 g/mol
• Exact Mass: 765.43
• IUPAC Name: 3-[6-[4-[[1-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(CCCN2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C48H55N5O4/c1-2-42(36-8-4-3-5-9-36)46(38-14-17-41(54)18-15-38)37-12-10-34(11-13-37)7-6-24-50-25-22-35(23-26-50)32-51-27-29-52(30-28-51)40-16-19-43-39(31-40)33-53(48(43)57)44-20-21-45(55)49-47(44)56/h3-5,8-19,31,35,44,54H,2,6-7,20-30,32-33H2,1H3,(H,49,55,56)
• InChIKey: VPMXUWFFYNPYCV-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.00
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

The IUPAC name of 3-[6-[4-[[1-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146566193) is 3-[6-[4-[[1-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]piperidin-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-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[1-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC(=C(c1ccc(O)cc1)c1ccc(CCCN2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1.

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

The InChIKey is VPMXUWFFYNPYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N5O4/c1-2-42(36-8-4-3-5-9-36)46(38-14-17-41(54)18-15-38)37-12-10-34(11-13-37)7-6-24-50-25-22-35(23-26-50)32-51-27-29-52(30-28-51)40-16-19-43-39(31-40)33-53(48(43)57)44-20-21-45(55)49-47(44)56/h3-5,8-19,31,35,44,54H,2,6-7,20-30,32-33H2,1H3,(H,49,55,56).

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

3-[6-[4-[[1-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 766.00 g/mol, XLogP of 6.99, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[1-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146566193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).