4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carboxylic acid

C36H36F3N3O5 — CID 162491354

About 4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carboxylic acid

4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carboxylic acid (PubChem CID 162491354) has the molecular formula C36H36F3N3O5 and a molecular weight of 647.69 g/mol. Its IUPAC name is 4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carboxylic acid
• PubChem CID: 162491354
• Molecular Formula: C36H36F3N3O5
• Molecular Weight: 647.69 g/mol
• Exact Mass: 647.26
• IUPAC Name: 4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carboxylic acid
• SMILES: O=C(O)c1cc(OC2CCC2)c2cc(N3CCC4(CC3)CC(Cc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc2n1
• InChI: InChI=1S/C36H36F3N3O5/c37-36(38,39)46-30-7-2-1-6-25(30)32-27(33(47-41-32)22-8-9-22)16-21-19-35(20-21)12-14-42(15-13-35)23-10-11-28-26(17-23)31(45-24-4-3-5-24)18-29(40-28)34(43)44/h1-2,6-7,10-11,17-18,21-22,24H,3-5,8-9,12-16,19-20H2,(H,43,44)
• InChIKey: MKAFGPUXCIQIEU-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 97.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.69
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carboxylic acid?

The IUPAC name of 4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carboxylic acid (CID 162491354) is 4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carboxylic acid.

What is the SMILES notation for 4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carboxylic acid?

The canonical SMILES for 4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carboxylic acid is O=C(O)c1cc(OC2CCC2)c2cc(N3CCC4(CC3)CC(Cc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc2n1.

What is the InChIKey of 4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carboxylic acid?

The InChIKey is MKAFGPUXCIQIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N3O5/c37-36(38,39)46-30-7-2-1-6-25(30)32-27(33(47-41-32)22-8-9-22)16-21-19-35(20-21)12-14-42(15-13-35)23-10-11-28-26(17-23)31(45-24-4-3-5-24)18-29(40-28)34(43)44/h1-2,6-7,10-11,17-18,21-22,24H,3-5,8-9,12-16,19-20H2,(H,43,44).

What are the key properties of 4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carboxylic acid?

4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carboxylic acid has a molecular weight of 647.69 g/mol, XLogP of 8.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carboxylic acid is sourced from PubChem (CID 162491354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).