ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate

C28H34N2O5 — CID 121270288

About ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate

ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate (PubChem CID 121270288) has the molecular formula C28H34N2O5 and a molecular weight of 479.60 g/mol. Its IUPAC name is ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate
• PubChem CID: 121270288
• Molecular Formula: C28H34N2O5
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.25
• IUPAC Name: ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate
• SMILES: [2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)OCC)C(=O)c1ccc(-c2ccco2)nc1
• InChI: InChI=1S/C28H34N2O5/c1-4-33-27(31)14-6-5-9-17-34-25-12-8-7-11-23(25)20-30(21(2)3)28(32)22-15-16-24(29-19-22)26-13-10-18-35-26/h7-8,10-13,15-16,18-19,21H,4-6,9,14,17,20H2,1-3H3/i21D
• InChIKey: YQGIGRDUGNGNGJ-KRLANHAZSA-N
• XLogP: 5.89
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate?

The IUPAC name of ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate (CID 121270288) is ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate.

What is the SMILES notation for ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate?

The canonical SMILES for ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate is [2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)OCC)C(=O)c1ccc(-c2ccco2)nc1.

What is the InChIKey of ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate?

The InChIKey is YQGIGRDUGNGNGJ-KRLANHAZSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-4-33-27(31)14-6-5-9-17-34-25-12-8-7-11-23(25)20-30(21(2)3)28(32)22-15-16-24(29-19-22)26-13-10-18-35-26/h7-8,10-13,15-16,18-19,21H,4-6,9,14,17,20H2,1-3H3/i21D.

What are the key properties of ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate?

ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate has a molecular weight of 479.60 g/mol, XLogP of 5.89, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate is sourced from PubChem (CID 121270288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).