prop-2-enyl 8-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2,6-diazaspiro[3.4]octane-6-carboxylate

C22H30N6O3 — CID 175984106

About prop-2-enyl 8-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2,6-diazaspiro[3.4]octane-6-carboxylate

prop-2-enyl 8-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2,6-diazaspiro[3.4]octane-6-carboxylate (PubChem CID 175984106) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is prop-2-enyl 8-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2,6-diazaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 8-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2,6-diazaspiro[3.4]octane-6-carboxylate
• PubChem CID: 175984106
• Molecular Formula: C22H30N6O3
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.24
• IUPAC Name: prop-2-enyl 8-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2,6-diazaspiro[3.4]octane-6-carboxylate
• SMILES: C=CCOC(=O)N1CC(c2noc(C(C)n3ccc(C4CCCC4)n3)n2)C2(CNC2)C1
• InChI: InChI=1S/C22H30N6O3/c1-3-10-30-21(29)27-11-17(22(14-27)12-23-13-22)19-24-20(31-26-19)15(2)28-9-8-18(25-28)16-6-4-5-7-16/h3,8-9,15-17,23H,1,4-7,10-14H2,2H3
• InChIKey: MFDDRBYHLVLFEO-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 98.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 8-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2,6-diazaspiro[3.4]octane-6-carboxylate?

The IUPAC name of prop-2-enyl 8-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2,6-diazaspiro[3.4]octane-6-carboxylate (CID 175984106) is prop-2-enyl 8-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2,6-diazaspiro[3.4]octane-6-carboxylate.

What is the SMILES notation for prop-2-enyl 8-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2,6-diazaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for prop-2-enyl 8-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2,6-diazaspiro[3.4]octane-6-carboxylate is C=CCOC(=O)N1CC(c2noc(C(C)n3ccc(C4CCCC4)n3)n2)C2(CNC2)C1.

What is the InChIKey of prop-2-enyl 8-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2,6-diazaspiro[3.4]octane-6-carboxylate?

The InChIKey is MFDDRBYHLVLFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-3-10-30-21(29)27-11-17(22(14-27)12-23-13-22)19-24-20(31-26-19)15(2)28-9-8-18(25-28)16-6-4-5-7-16/h3,8-9,15-17,23H,1,4-7,10-14H2,2H3.

What are the key properties of prop-2-enyl 8-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2,6-diazaspiro[3.4]octane-6-carboxylate?

prop-2-enyl 8-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2,6-diazaspiro[3.4]octane-6-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 8-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2,6-diazaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 175984106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).