2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione

C46H49N5O5 — CID 146566658

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 146566658) has the molecular formula C46H49N5O5 and a molecular weight of 751.93 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 146566658
• Molecular Formula: C46H49N5O5
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.37
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(C2CCN(CCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C46H49N5O5/c1-2-38(33-6-4-3-5-7-33)43(35-12-15-37(52)16-13-35)34-10-8-31(9-11-34)32-20-22-48(23-21-32)24-25-49-26-28-50(29-27-49)36-14-17-39-40(30-36)46(56)51(45(39)55)41-18-19-42(53)47-44(41)54/h3-17,30,32,41,52H,2,18-29H2,1H3,(H,47,53,54)
• InChIKey: ATOVWANUOQOFTA-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione (CID 146566658) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione is CCC(=C(c1ccc(O)cc1)c1ccc(C2CCN(CCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is ATOVWANUOQOFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N5O5/c1-2-38(33-6-4-3-5-7-33)43(35-12-15-37(52)16-13-35)34-10-8-31(9-11-34)32-20-22-48(23-21-32)24-25-49-26-28-50(29-27-49)36-14-17-39-40(30-36)46(56)51(45(39)55)41-18-19-42(53)47-44(41)54/h3-17,30,32,41,52H,2,18-29H2,1H3,(H,47,53,54).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 751.93 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 146566658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).