2-[6-[5-[[1-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C49H52FN5O6 — CID 170157640

About 2-[6-[5-[[1-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[6-[5-[[1-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 170157640) has the molecular formula C49H52FN5O6 and a molecular weight of 825.98 g/mol. Its IUPAC name is 2-[6-[5-[[1-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

• Compound Name: 2-[6-[5-[[1-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• PubChem CID: 170157640
• Molecular Formula: C49H52FN5O6
• Molecular Weight: 825.98 g/mol
• Exact Mass: 825.39
• IUPAC Name: 2-[6-[5-[[1-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(N2CCC(CN3CC4CCC3CN4c3cc4c(cc3F)CN(C3CCC(=O)NC3=O)C4C(=O)C=O)CC2)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C49H52FN5O6/c1-2-40(31-5-13-38(57)14-6-31)47(33-7-15-39(58)16-8-33)32-3-9-35(10-4-32)52-21-19-30(20-22-52)25-53-27-37-12-11-36(53)28-54(37)44-24-41-34(23-42(44)50)26-55(48(41)45(59)29-56)43-17-18-46(60)51-49(43)61/h3-10,13-16,23-24,29-30,36-37,43,48,57-58H,2,11-12,17-22,25-28H2,1H3,(H,51,60,61)
• InChIKey: ZVMHXAMJGWSALN-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 133.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.98
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-[[1-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The IUPAC name of 2-[6-[5-[[1-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 170157640) is 2-[6-[5-[[1-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

What is the SMILES notation for 2-[6-[5-[[1-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The canonical SMILES for 2-[6-[5-[[1-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is CCC(=C(c1ccc(O)cc1)c1ccc(N2CCC(CN3CC4CCC3CN4c3cc4c(cc3F)CN(C3CCC(=O)NC3=O)C4C(=O)C=O)CC2)cc1)c1ccc(O)cc1.

What is the InChIKey of 2-[6-[5-[[1-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The InChIKey is ZVMHXAMJGWSALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52FN5O6/c1-2-40(31-5-13-38(57)14-6-31)47(33-7-15-39(58)16-8-33)32-3-9-35(10-4-32)52-21-19-30(20-22-52)25-53-27-37-12-11-36(53)28-54(37)44-24-41-34(23-42(44)50)26-55(48(41)45(59)29-56)43-17-18-46(60)51-49(43)61/h3-10,13-16,23-24,29-30,36-37,43,48,57-58H,2,11-12,17-22,25-28H2,1H3,(H,51,60,61).

What are the key properties of 2-[6-[5-[[1-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

2-[6-[5-[[1-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 825.98 g/mol, XLogP of 6.61, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-[[1-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 170157640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).