[4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-pyrrolidin-1-ylmethanone

C40H43F3N4O3 — CID 162491301

About [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-pyrrolidin-1-ylmethanone

[4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 162491301) has the molecular formula C40H43F3N4O3 and a molecular weight of 684.80 g/mol. Its IUPAC name is [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 162491301
• Molecular Formula: C40H43F3N4O3
• Molecular Weight: 684.80 g/mol
• Exact Mass: 684.33
• IUPAC Name: [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-pyrrolidin-1-ylmethanone
• SMILES: O=C(c1cc(OC2CCC2)c2cc(N3CCC4(CC3)CC(Cc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)ccc2n1)N1CCCC1
• InChI: InChI=1S/C40H43F3N4O3/c41-40(42,43)32-9-2-1-8-29(32)36-31(37(50-45-36)26-10-11-26)20-25-23-39(24-25)14-18-46(19-15-39)27-12-13-33-30(21-27)35(49-28-6-5-7-28)22-34(44-33)38(48)47-16-3-4-17-47/h1-2,8-9,12-13,21-22,25-26,28H,3-7,10-11,14-20,23-24H2
• InChIKey: KRHOUAFLJIXVMH-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 71.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.80
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-pyrrolidin-1-ylmethanone (CID 162491301) is [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1cc(OC2CCC2)c2cc(N3CCC4(CC3)CC(Cc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)ccc2n1)N1CCCC1.

What is the InChIKey of [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is KRHOUAFLJIXVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F3N4O3/c41-40(42,43)32-9-2-1-8-29(32)36-31(37(50-45-36)26-10-11-26)20-25-23-39(24-25)14-18-46(19-15-39)27-12-13-33-30(21-27)35(49-28-6-5-7-28)22-34(44-33)38(48)47-16-3-4-17-47/h1-2,8-9,12-13,21-22,25-26,28H,3-7,10-11,14-20,23-24H2.

What are the key properties of [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-pyrrolidin-1-ylmethanone?

[4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 684.80 g/mol, XLogP of 9.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 162491301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).