3-[6-[1-benzyl-4-[[2-[3-[[4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C64H65FN8O8 — CID 170075316

About 3-[6-[1-benzyl-4-[[2-[3-[[4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-benzyl-4-[[2-[3-[[4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170075316) has the molecular formula C64H65FN8O8 and a molecular weight of 1093.27 g/mol. Its IUPAC name is 3-[6-[1-benzyl-4-[[2-[3-[[4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-benzyl-4-[[2-[3-[[4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170075316
• Molecular Formula: C64H65FN8O8
• Molecular Weight: 1093.27 g/mol
• Exact Mass: 1092.49
• IUPAC Name: 3-[6-[1-benzyl-4-[[2-[3-[[4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC4CN(Cc5ccccc5)CCC4NCc4ccccc4-c4ccc(F)c(CN5CCC(NCc6ccccc6)C(Oc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)c4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C64H65FN8O8/c65-52-20-15-42(29-46(52)35-71-28-26-53(66-32-40-9-3-1-4-10-40)58(39-71)81-48-17-19-51-45(31-48)37-73(64(51)79)56-22-24-60(75)69-62(56)77)49-14-8-7-13-43(49)33-67-54-25-27-70(34-41-11-5-2-6-12-41)38-57(54)80-47-16-18-50-44(30-47)36-72(63(50)78)55-21-23-59(74)68-61(55)76/h1-20,29-31,53-58,66-67H,21-28,32-39H2,(H,68,74,76)(H,69,75,77)
• InChIKey: NNPBYIDIQSDXRX-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 181.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.27
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-benzyl-4-[[2-[3-[[4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-benzyl-4-[[2-[3-[[4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170075316) is 3-[6-[1-benzyl-4-[[2-[3-[[4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-benzyl-4-[[2-[3-[[4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-benzyl-4-[[2-[3-[[4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC4CN(Cc5ccccc5)CCC4NCc4ccccc4-c4ccc(F)c(CN5CCC(NCc6ccccc6)C(Oc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)c4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[1-benzyl-4-[[2-[3-[[4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NNPBYIDIQSDXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H65FN8O8/c65-52-20-15-42(29-46(52)35-71-28-26-53(66-32-40-9-3-1-4-10-40)58(39-71)81-48-17-19-51-45(31-48)37-73(64(51)79)56-22-24-60(75)69-62(56)77)49-14-8-7-13-43(49)33-67-54-25-27-70(34-41-11-5-2-6-12-41)38-57(54)80-47-16-18-50-44(30-47)36-72(63(50)78)55-21-23-59(74)68-61(55)76/h1-20,29-31,53-58,66-67H,21-28,32-39H2,(H,68,74,76)(H,69,75,77).

What are the key properties of 3-[6-[1-benzyl-4-[[2-[3-[[4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-benzyl-4-[[2-[3-[[4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1093.27 g/mol, XLogP of 6.64, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-benzyl-4-[[2-[3-[[4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170075316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).