[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone

C25H27N3O4 — CID 96542506

About [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone

[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone (PubChem CID 96542506) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone
• PubChem CID: 96542506
• Molecular Formula: C25H27N3O4
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.20
• IUPAC Name: [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone
• SMILES: CCOc1cc(C(=O)N2CC[C@@H](OCc3ccccn3)C2)ccc1OCc1cccnc1
• InChI: InChI=1S/C25H27N3O4/c1-2-30-24-14-20(8-9-23(24)32-17-19-6-5-11-26-15-19)25(29)28-13-10-22(16-28)31-18-21-7-3-4-12-27-21/h3-9,11-12,14-15,22H,2,10,13,16-18H2,1H3/t22-/m1/s1
• InChIKey: WDCMLWIYKHUDAD-JOCHJYFZSA-N
• XLogP: 3.89
• TPSA: 73.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone?

The IUPAC name of [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone (CID 96542506) is [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone?

The canonical SMILES for [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone is CCOc1cc(C(=O)N2CC[C@@H](OCc3ccccn3)C2)ccc1OCc1cccnc1.

What is the InChIKey of [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone?

The InChIKey is WDCMLWIYKHUDAD-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-2-30-24-14-20(8-9-23(24)32-17-19-6-5-11-26-15-19)25(29)28-13-10-22(16-28)31-18-21-7-3-4-12-27-21/h3-9,11-12,14-15,22H,2,10,13,16-18H2,1H3/t22-/m1/s1.

What are the key properties of [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone?

[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone has a molecular weight of 433.51 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 96542506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).