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

C45H49N5O7 — CID 150470368

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

3-[7-[[4-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-4-oxobutyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 150470368) has the molecular formula C45H49N5O7 and a molecular weight of 771.92 g/mol. Its IUPAC name is 3-[7-[[4-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-4-oxobutyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-4-oxobutyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 150470368
• Molecular Formula: C45H49N5O7
• Molecular Weight: 771.92 g/mol
• Exact Mass: 771.36
• IUPAC Name: 3-[7-[[4-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-4-oxobutyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCN2CCN(C(=O)CCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C45H49N5O7/c1-2-36(30-8-14-33(51)15-9-30)43(31-10-16-34(52)17-11-31)32-12-18-35(19-13-32)57-28-27-48-23-25-49(26-24-48)42(54)7-4-22-46-39-6-3-5-37-38(39)29-50(45(37)56)40-20-21-41(53)47-44(40)55/h3,5-6,8-19,40,46,51-52H,2,4,7,20-29H2,1H3,(H,47,53,55)
• InChIKey: HRRAEUIXSAFJKW-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 151.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.92
LogP ≤ 5	5.64
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-[[4-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-4-oxobutyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-4-oxobutyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 150470368) is 3-[7-[[4-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-4-oxobutyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[[4-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-4-oxobutyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC(=C(c1ccc(O)cc1)c1ccc(OCCN2CCN(C(=O)CCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccc(O)cc1.

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

The InChIKey is HRRAEUIXSAFJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N5O7/c1-2-36(30-8-14-33(51)15-9-30)43(31-10-16-34(52)17-11-31)32-12-18-35(19-13-32)57-28-27-48-23-25-49(26-24-48)42(54)7-4-22-46-39-6-3-5-37-38(39)29-50(45(37)56)40-20-21-41(53)47-44(40)55/h3,5-6,8-19,40,46,51-52H,2,4,7,20-29H2,1H3,(H,47,53,55).

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

3-[7-[[4-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-4-oxobutyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 771.92 g/mol, XLogP of 5.64, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-4-oxobutyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 150470368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).