3-[6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-5-bromo-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H39BrN4O5 — CID 168871562

About 3-[6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-5-bromo-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-5-bromo-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168871562) has the molecular formula C40H39BrN4O5 and a molecular weight of 735.68 g/mol. Its IUPAC name is 3-[6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-5-bromo-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-5-bromo-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 168871562
• Molecular Formula: C40H39BrN4O5
• Molecular Weight: 735.68 g/mol
• Exact Mass: 734.21
• IUPAC Name: 3-[6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-5-bromo-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(N2CCN(Cc3cc4c(cc3Br)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C40H39BrN4O5/c1-2-33(25-5-11-31(46)12-6-25)38(27-7-13-32(47)14-8-27)26-3-9-30(10-4-26)44-19-17-43(18-20-44)23-29-21-28-24-45(40(50)34(28)22-35(29)41)36-15-16-37(48)42-39(36)49/h3-14,21-22,36,46-47H,2,15-20,23-24H2,1H3,(H,42,48,49)
• InChIKey: UBEMZLHZJFCMJY-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 113.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.68
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
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-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-5-bromo-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-5-bromo-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168871562) is 3-[6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-5-bromo-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-5-bromo-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-5-bromo-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC(=C(c1ccc(O)cc1)c1ccc(N2CCN(Cc3cc4c(cc3Br)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1)c1ccc(O)cc1.

What is the InChIKey of 3-[6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-5-bromo-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UBEMZLHZJFCMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39BrN4O5/c1-2-33(25-5-11-31(46)12-6-25)38(27-7-13-32(47)14-8-27)26-3-9-30(10-4-26)44-19-17-43(18-20-44)23-29-21-28-24-45(40(50)34(28)22-35(29)41)36-15-16-37(48)42-39(36)49/h3-14,21-22,36,46-47H,2,15-20,23-24H2,1H3,(H,42,48,49).

What are the key properties of 3-[6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-5-bromo-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-5-bromo-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 735.68 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-5-bromo-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168871562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).