2-(2,6-dioxopiperidin-3-yl)-5-[3-[ethyl-[[1-[2-[[5-[[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-2-pyridinyl]oxy]ethyl]piperidin-4-yl]methyl]amino]cyclobutyl]oxyisoindole-1,3-dione

C46H52N8O7S — CID 165091397

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-[ethyl-[[1-[2-[[5-[[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-2-pyridinyl]oxy]ethyl]piperidin-4-yl]methyl]amino]cyclobutyl]oxyisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[3-[ethyl-[[1-[2-[[5-[[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-2-pyridinyl]oxy]ethyl]piperidin-4-yl]methyl]amino]cyclobutyl]oxyisoindole-1,3-dione (PubChem CID 165091397) has the molecular formula C46H52N8O7S and a molecular weight of 861.04 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[ethyl-[[1-[2-[[5-[[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-2-pyridinyl]oxy]ethyl]piperidin-4-yl]methyl]amino]cyclobutyl]oxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[ethyl-[[1-[2-[[5-[[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-2-pyridinyl]oxy]ethyl]piperidin-4-yl]methyl]amino]cyclobutyl]oxyisoindole-1,3-dione
• PubChem CID: 165091397
• Molecular Formula: C46H52N8O7S
• Molecular Weight: 861.04 g/mol
• Exact Mass: 860.37
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[ethyl-[[1-[2-[[5-[[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-2-pyridinyl]oxy]ethyl]piperidin-4-yl]methyl]amino]cyclobutyl]oxyisoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(Cc3ccc(OCCN4CCC(CN(CC)C5CC(Oc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)nc3)C2=S)cc1C
• InChI: InChI=1S/C46H52N8O7S/c1-6-51(32-22-34(23-32)61-33-9-10-35-36(24-33)43(58)54(42(35)57)38-12-13-39(55)49-41(38)56)26-29-15-17-50(18-16-29)19-20-60-40-14-7-30(25-48-40)27-52-45(62)53(44(59)46(52,3)4)31-8-11-37(47-5)28(2)21-31/h7-11,14,21,24-25,29,32,34,38H,6,12-13,15-20,22-23,26-27H2,1-4H3,(H,49,55,56)
• InChIKey: XFBSZYPXWIUDRE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 149.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.04
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[ethyl-[[1-[2-[[5-[[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-2-pyridinyl]oxy]ethyl]piperidin-4-yl]methyl]amino]cyclobutyl]oxyisoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[ethyl-[[1-[2-[[5-[[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-2-pyridinyl]oxy]ethyl]piperidin-4-yl]methyl]amino]cyclobutyl]oxyisoindole-1,3-dione (CID 165091397) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[ethyl-[[1-[2-[[5-[[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-2-pyridinyl]oxy]ethyl]piperidin-4-yl]methyl]amino]cyclobutyl]oxyisoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[ethyl-[[1-[2-[[5-[[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-2-pyridinyl]oxy]ethyl]piperidin-4-yl]methyl]amino]cyclobutyl]oxyisoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[ethyl-[[1-[2-[[5-[[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-2-pyridinyl]oxy]ethyl]piperidin-4-yl]methyl]amino]cyclobutyl]oxyisoindole-1,3-dione is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(Cc3ccc(OCCN4CCC(CN(CC)C5CC(Oc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)nc3)C2=S)cc1C.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[ethyl-[[1-[2-[[5-[[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-2-pyridinyl]oxy]ethyl]piperidin-4-yl]methyl]amino]cyclobutyl]oxyisoindole-1,3-dione?

The InChIKey is XFBSZYPXWIUDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N8O7S/c1-6-51(32-22-34(23-32)61-33-9-10-35-36(24-33)43(58)54(42(35)57)38-12-13-39(55)49-41(38)56)26-29-15-17-50(18-16-29)19-20-60-40-14-7-30(25-48-40)27-52-45(62)53(44(59)46(52,3)4)31-8-11-37(47-5)28(2)21-31/h7-11,14,21,24-25,29,32,34,38H,6,12-13,15-20,22-23,26-27H2,1-4H3,(H,49,55,56).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[ethyl-[[1-[2-[[5-[[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-2-pyridinyl]oxy]ethyl]piperidin-4-yl]methyl]amino]cyclobutyl]oxyisoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[3-[ethyl-[[1-[2-[[5-[[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-2-pyridinyl]oxy]ethyl]piperidin-4-yl]methyl]amino]cyclobutyl]oxyisoindole-1,3-dione has a molecular weight of 861.04 g/mol, XLogP of 5.28, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[ethyl-[[1-[2-[[5-[[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-2-pyridinyl]oxy]ethyl]piperidin-4-yl]methyl]amino]cyclobutyl]oxyisoindole-1,3-dione is sourced from PubChem (CID 165091397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).