N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]methyl]-2-fluoro-5-methoxybenzamide

C31H36FN5O7 — CID 170549639

About N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]methyl]-2-fluoro-5-methoxybenzamide

N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]methyl]-2-fluoro-5-methoxybenzamide (PubChem CID 170549639) has the molecular formula C31H36FN5O7 and a molecular weight of 609.66 g/mol. Its IUPAC name is N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]methyl]-2-fluoro-5-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]methyl]-2-fluoro-5-methoxybenzamide
• PubChem CID: 170549639
• Molecular Formula: C31H36FN5O7
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.26
• IUPAC Name: N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]methyl]-2-fluoro-5-methoxybenzamide
• SMILES: COc1ccc(F)c(C(=O)NCC2CCCN(CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)c1
• InChI: InChI=1S/C31H36FN5O7/c1-43-20-7-8-23(32)22(16-20)28(39)34-17-19-4-3-12-36(18-19)13-15-44-14-11-33-24-6-2-5-21-27(24)31(42)37(30(21)41)25-9-10-26(38)35-29(25)40/h2,5-8,16,19,25,33H,3-4,9-15,17-18H2,1H3,(H,34,39)(H,35,38,40)
• InChIKey: JUJNUUVAJDLJDA-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 146.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]methyl]-2-fluoro-5-methoxybenzamide?

The IUPAC name of N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]methyl]-2-fluoro-5-methoxybenzamide (CID 170549639) is N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]methyl]-2-fluoro-5-methoxybenzamide.

What is the SMILES notation for N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]methyl]-2-fluoro-5-methoxybenzamide?

The canonical SMILES for N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]methyl]-2-fluoro-5-methoxybenzamide is COc1ccc(F)c(C(=O)NCC2CCCN(CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)c1.

What is the InChIKey of N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]methyl]-2-fluoro-5-methoxybenzamide?

The InChIKey is JUJNUUVAJDLJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O7/c1-43-20-7-8-23(32)22(16-20)28(39)34-17-19-4-3-12-36(18-19)13-15-44-14-11-33-24-6-2-5-21-27(24)31(42)37(30(21)41)25-9-10-26(38)35-29(25)40/h2,5-8,16,19,25,33H,3-4,9-15,17-18H2,1H3,(H,34,39)(H,35,38,40).

What are the key properties of N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]methyl]-2-fluoro-5-methoxybenzamide?

N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]methyl]-2-fluoro-5-methoxybenzamide has a molecular weight of 609.66 g/mol, XLogP of 1.81, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]methyl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 170549639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).