2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[1-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C50H55FN4O6 — CID 170157893

About 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[1-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[1-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 170157893) has the molecular formula C50H55FN4O6 and a molecular weight of 827.01 g/mol. Its IUPAC name is 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[1-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

• Compound Name: 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[1-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• PubChem CID: 170157893
• Molecular Formula: C50H55FN4O6
• Molecular Weight: 827.01 g/mol
• Exact Mass: 826.41
• IUPAC Name: 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[1-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• SMILES: O=CC(=O)C1c2cc(F)c(C3CCN(CC4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)CC3)cc2CN1C1CCC(=O)NC1=O
• InChI: InChI=1S/C50H55FN4O6/c51-44-28-43-37(30-55(49(43)46(58)31-56)45-14-15-47(59)52-50(45)60)27-42(44)34-18-22-54(23-19-34)29-32-16-20-53(21-17-32)24-25-61-39-10-6-35(7-11-39)48-40(33-4-2-1-3-5-33)12-8-36-26-38(57)9-13-41(36)48/h1-7,9-11,13,26-28,31-32,34,40,45,48-49,57H,8,12,14-25,29-30H2,(H,52,59,60)/t40-,45?,48+,49?/m1/s1
• InChIKey: VJWLQYGSGBWIGA-QKNXHJJDSA-N
• XLogP: 6.79
• TPSA: 119.49 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	827.01
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[1-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[1-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 170157893) is 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[1-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

What is the SMILES notation for 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[1-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The canonical SMILES for 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[1-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is O=CC(=O)C1c2cc(F)c(C3CCN(CC4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)CC3)cc2CN1C1CCC(=O)NC1=O.

What is the InChIKey of 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[1-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The InChIKey is VJWLQYGSGBWIGA-QKNXHJJDSA-N. The full InChI is InChI=1S/C50H55FN4O6/c51-44-28-43-37(30-55(49(43)46(58)31-56)45-14-15-47(59)52-50(45)60)27-42(44)34-18-22-54(23-19-34)29-32-16-20-53(21-17-32)24-25-61-39-10-6-35(7-11-39)48-40(33-4-2-1-3-5-33)12-8-36-26-38(57)9-13-41(36)48/h1-7,9-11,13,26-28,31-32,34,40,45,48-49,57H,8,12,14-25,29-30H2,(H,52,59,60)/t40-,45?,48+,49?/m1/s1.

What are the key properties of 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[1-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[1-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 827.01 g/mol, XLogP of 6.79, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[1-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 170157893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).