1-[3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propylamino]ethanol

C27H36N4O4 — CID 172808483

About 1-[3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propylamino]ethanol

1-[3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propylamino]ethanol (PubChem CID 172808483) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propylamino]ethanol.

Molecular Properties

• Compound Name: 1-[3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propylamino]ethanol
• PubChem CID: 172808483
• Molecular Formula: C27H36N4O4
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.27
• IUPAC Name: 1-[3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propylamino]ethanol
• SMILES: CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OCCCNC(C)O
• InChI: InChI=1S/C27H36N4O4/c1-5-19-14-21(13-17(2)25(19)34-12-8-11-28-18(3)32)26-30-27(35-31-26)22-15-23(20-9-6-7-10-20)29-24(16-22)33-4/h13-16,18,20,28,32H,5-12H2,1-4H3
• InChIKey: RVNPHUFBRDMPPV-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 102.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propylamino]ethanol?

The IUPAC name of 1-[3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propylamino]ethanol (CID 172808483) is 1-[3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propylamino]ethanol.

What is the SMILES notation for 1-[3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propylamino]ethanol?

The canonical SMILES for 1-[3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propylamino]ethanol is CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OCCCNC(C)O.

What is the InChIKey of 1-[3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propylamino]ethanol?

The InChIKey is RVNPHUFBRDMPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-5-19-14-21(13-17(2)25(19)34-12-8-11-28-18(3)32)26-30-27(35-31-26)22-15-23(20-9-6-7-10-20)29-24(16-22)33-4/h13-16,18,20,28,32H,5-12H2,1-4H3.

What are the key properties of 1-[3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propylamino]ethanol?

1-[3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propylamino]ethanol has a molecular weight of 480.61 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propylamino]ethanol is sourced from PubChem (CID 172808483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).