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

C35H36F3N3O4 — CID 162491344

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

6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-(2-hydroxypropyl)quinoline-2-carboxylic acid (PubChem CID 162491344) has the molecular formula C35H36F3N3O4 and a molecular weight of 619.68 g/mol. Its IUPAC name is 6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-(2-hydroxypropyl)quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-(2-hydroxypropyl)quinoline-2-carboxylic acid
• PubChem CID: 162491344
• Molecular Formula: C35H36F3N3O4
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.27
• IUPAC Name: 6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-(2-hydroxypropyl)quinoline-2-carboxylic acid
• SMILES: CC(O)Cc1cc(C(=O)O)nc2ccc(N3CCC4(CC3)CC(Cc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)cc12
• InChI: InChI=1S/C35H36F3N3O4/c1-20(42)14-23-16-30(33(43)44)39-29-9-8-24(17-26(23)29)41-12-10-34(11-13-41)18-21(19-34)15-27-31(40-45-32(27)22-6-7-22)25-4-2-3-5-28(25)35(36,37)38/h2-5,8-9,16-17,20-22,42H,6-7,10-15,18-19H2,1H3,(H,43,44)
• InChIKey: DYLUCOKGXSUWOU-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-(2-hydroxypropyl)quinoline-2-carboxylic acid (CID 162491344) is 6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-(2-hydroxypropyl)quinoline-2-carboxylic acid.

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

The canonical SMILES for 6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-(2-hydroxypropyl)quinoline-2-carboxylic acid is CC(O)Cc1cc(C(=O)O)nc2ccc(N3CCC4(CC3)CC(Cc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)cc12.

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

The InChIKey is DYLUCOKGXSUWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O4/c1-20(42)14-23-16-30(33(43)44)39-29-9-8-24(17-26(23)29)41-12-10-34(11-13-41)18-21(19-34)15-27-31(40-45-32(27)22-6-7-22)25-4-2-3-5-28(25)35(36,37)38/h2-5,8-9,16-17,20-22,42H,6-7,10-15,18-19H2,1H3,(H,43,44).

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

6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-(2-hydroxypropyl)quinoline-2-carboxylic acid has a molecular weight of 619.68 g/mol, XLogP of 7.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-(2-hydroxypropyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 162491344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).