2-[6-[4-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C49H53ClFN5O5 — CID 170157184

About 2-[6-[4-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[6-[4-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 170157184) has the molecular formula C49H53ClFN5O5 and a molecular weight of 846.44 g/mol. Its IUPAC name is 2-[6-[4-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

• Compound Name: 2-[6-[4-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• PubChem CID: 170157184
• Molecular Formula: C49H53ClFN5O5
• Molecular Weight: 846.44 g/mol
• Exact Mass: 845.37
• IUPAC Name: 2-[6-[4-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• SMILES: CC1CN(CC2CCN(c3ccc(C(=C(CCCl)c4ccccc4)c4ccc(O)cc4)cc3)CC2)CC(C)N1c1cc2c(cc1F)CN(C1CCC(=O)NC1=O)C2C(=O)C=O
• InChI: InChI=1S/C49H53ClFN5O5/c1-31-26-53(27-32(2)56(31)44-25-41-37(24-42(44)51)29-55(48(41)45(59)30-57)43-16-17-46(60)52-49(43)61)28-33-19-22-54(23-20-33)38-12-8-35(9-13-38)47(36-10-14-39(58)15-11-36)40(18-21-50)34-6-4-3-5-7-34/h3-15,24-25,30-33,43,48,58H,16-23,26-29H2,1-2H3,(H,52,60,61)
• InChIKey: UKNRENKWTUWRHZ-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.44
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The IUPAC name of 2-[6-[4-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 170157184) is 2-[6-[4-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

What is the SMILES notation for 2-[6-[4-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The canonical SMILES for 2-[6-[4-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is CC1CN(CC2CCN(c3ccc(C(=C(CCCl)c4ccccc4)c4ccc(O)cc4)cc3)CC2)CC(C)N1c1cc2c(cc1F)CN(C1CCC(=O)NC1=O)C2C(=O)C=O.

What is the InChIKey of 2-[6-[4-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The InChIKey is UKNRENKWTUWRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53ClFN5O5/c1-31-26-53(27-32(2)56(31)44-25-41-37(24-42(44)51)29-55(48(41)45(59)30-57)43-16-17-46(60)52-49(43)61)28-33-19-22-54(23-20-33)38-12-8-35(9-13-38)47(36-10-14-39(58)15-11-36)40(18-21-50)34-6-4-3-5-7-34/h3-15,24-25,30-33,43,48,58H,16-23,26-29H2,1-2H3,(H,52,60,61).

What are the key properties of 2-[6-[4-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

2-[6-[4-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 846.44 g/mol, XLogP of 7.36, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 170157184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).