6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide

C49H59FN6O10S — CID 164535653

About 6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide

6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide (PubChem CID 164535653) has the molecular formula C49H59FN6O10S and a molecular weight of 943.11 g/mol. Its IUPAC name is 6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide.

Molecular Properties

• Compound Name: 6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide
• PubChem CID: 164535653
• Molecular Formula: C49H59FN6O10S
• Molecular Weight: 943.11 g/mol
• Exact Mass: 942.40
• IUPAC Name: 6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide
• SMILES: CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CCCCCN4CCC(N5CCC(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)c3C2=O)ccc1OC
• InChI: InChI=1S/C49H59FN6O10S/c1-4-66-42-26-31(12-14-41(42)65-2)40(29-67(3,63)64)56-48(61)34-9-8-10-38(45(34)49(56)62)51-43(57)11-6-5-7-20-53-21-18-33(19-22-53)54-23-16-30(17-24-54)35-25-32-28-55(47(60)36(32)27-37(35)50)39-13-15-44(58)52-46(39)59/h8-10,12,14,25-27,30,33,39-40H,4-7,11,13,15-24,28-29H2,1-3H3,(H,51,57)(H,52,58,59)/t39?,40-/m1/s1
• InChIKey: YWCVNNUKNORXEC-DHPKCYQYSA-N
• XLogP: 5.22
• TPSA: 192.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.11
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide?

The IUPAC name of 6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide (CID 164535653) is 6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide.

What is the SMILES notation for 6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide?

The canonical SMILES for 6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide is CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CCCCCN4CCC(N5CCC(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)c3C2=O)ccc1OC.

What is the InChIKey of 6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide?

The InChIKey is YWCVNNUKNORXEC-DHPKCYQYSA-N. The full InChI is InChI=1S/C49H59FN6O10S/c1-4-66-42-26-31(12-14-41(42)65-2)40(29-67(3,63)64)56-48(61)34-9-8-10-38(45(34)49(56)62)51-43(57)11-6-5-7-20-53-21-18-33(19-22-53)54-23-16-30(17-24-54)35-25-32-28-55(47(60)36(32)27-37(35)50)39-13-15-44(58)52-46(39)59/h8-10,12,14,25-27,30,33,39-40H,4-7,11,13,15-24,28-29H2,1-3H3,(H,51,57)(H,52,58,59)/t39?,40-/m1/s1.

What are the key properties of 6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide?

6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide has a molecular weight of 943.11 g/mol, XLogP of 5.22, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide is sourced from PubChem (CID 164535653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).