3-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H55N5O7 — CID 151191273

About 3-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 151191273) has the molecular formula C48H55N5O7 and a molecular weight of 814.00 g/mol. Its IUPAC name is 3-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 151191273
• Molecular Formula: C48H55N5O7
• Molecular Weight: 814.00 g/mol
• Exact Mass: 813.41
• IUPAC Name: 3-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCN2CCN(C(=O)CCCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C48H55N5O7/c1-2-39(33-11-17-36(54)18-12-33)46(34-13-19-37(55)20-14-34)35-15-21-38(22-16-35)60-31-30-51-26-28-52(29-27-51)45(57)10-5-3-4-6-25-49-42-9-7-8-40-41(42)32-53(48(40)59)43-23-24-44(56)50-47(43)58/h7-9,11-22,43,49,54-55H,2-6,10,23-32H2,1H3,(H,50,56,58)
• InChIKey: NGIYSNMDHQGOJV-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 151.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.00
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 151191273) is 3-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC(=C(c1ccc(O)cc1)c1ccc(OCCN2CCN(C(=O)CCCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccc(O)cc1.

What is the InChIKey of 3-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NGIYSNMDHQGOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N5O7/c1-2-39(33-11-17-36(54)18-12-33)46(34-13-19-37(55)20-14-34)35-15-21-38(22-16-35)60-31-30-51-26-28-52(29-27-51)45(57)10-5-3-4-6-25-49-42-9-7-8-40-41(42)32-53(48(40)59)43-23-24-44(56)50-47(43)58/h7-9,11-22,43,49,54-55H,2-6,10,23-32H2,1H3,(H,50,56,58).

What are the key properties of 3-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 814.00 g/mol, XLogP of 6.81, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 151191273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).