methyl 4-cyclobutyloxy-6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-1-azaspiro[3.3]heptan-2-yl]quinoline-2-carboxylate

C35H33F3N4O4 — CID 142582022

IUPACmethyl 4-cyclobutyloxy-6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-1-azaspiro[3.3]heptan-2-yl]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(OC2CCC2)c2cc(C3CC4(CC(/C=C/c5c(-c6cccnc6C(F)(F)F)noc5C5CC5)C4)N3)ccc2n1
InChIInChI=1S/C35H33F3N4O4/c1-44-33(43)27-15-29(45-22-4-2-5-22)25-14-21(10-12-26(25)40-27)28-18-34(41-28)16-19(17-34)7-11-23-30(42-46-31(23)20-8-9-20)24-6-3-13-39-32(24)35(36,37)38/h3,6-7,10-15,19-20,22,28,41H,2,4-5,8-9,16-18H2,1H3/b11-7+
InChIKeyZLUURZOAAFKDGR-YRNVUSSQSA-N
MW630.67 g/mol
LogP7.80
Rot. Bonds8

About methyl 4-cyclobutyloxy-6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-1-azaspiro[3.3]heptan-2-yl]quinoline-2-carboxylate

methyl 4-cyclobutyloxy-6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-1-azaspiro[3.3]heptan-2-yl]quinoline-2-carboxylate (PubChem CID 142582022) has the molecular formula C35H33F3N4O4 and a molecular weight of 630.67 g/mol. Its IUPAC name is methyl 4-cyclobutyloxy-6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-1-azaspiro[3.3]heptan-2-yl]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyclobutyloxy-6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-1-azaspiro[3.3]heptan-2-yl]quinoline-2-carboxylate
PubChem CID142582022
Molecular FormulaC35H33F3N4O4
Molecular Weight630.67 g/mol
Exact Mass630.25
IUPAC Namemethyl 4-cyclobutyloxy-6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-1-azaspiro[3.3]heptan-2-yl]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(OC2CCC2)c2cc(C3CC4(CC(/C=C/c5c(-c6cccnc6C(F)(F)F)noc5C5CC5)C4)N3)ccc2n1
InChIInChI=1S/C35H33F3N4O4/c1-44-33(43)27-15-29(45-22-4-2-5-22)25-14-21(10-12-26(25)40-27)28-18-34(41-28)16-19(17-34)7-11-23-30(42-46-31(23)20-8-9-20)24-6-3-13-39-32(24)35(36,37)38/h3,6-7,10-15,19-20,22,28,41H,2,4-5,8-9,16-18H2,1H3/b11-7+
InChIKeyZLUURZOAAFKDGR-YRNVUSSQSA-N
XLogP7.80
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.67
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-cyclobutyloxy-6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-1-azaspiro[3.3]heptan-2-yl]quinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclobutyloxy-6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-1-azaspiro[3.3]heptan-2-yl]quinoline-2-carboxylate?
The IUPAC name of methyl 4-cyclobutyloxy-6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-1-azaspiro[3.3]heptan-2-yl]quinoline-2-carboxylate (CID 142582022) is methyl 4-cyclobutyloxy-6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-1-azaspiro[3.3]heptan-2-yl]quinoline-2-carboxylate.
What is the SMILES notation for methyl 4-cyclobutyloxy-6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-1-azaspiro[3.3]heptan-2-yl]quinoline-2-carboxylate?
The canonical SMILES for methyl 4-cyclobutyloxy-6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-1-azaspiro[3.3]heptan-2-yl]quinoline-2-carboxylate is COC(=O)c1cc(OC2CCC2)c2cc(C3CC4(CC(/C=C/c5c(-c6cccnc6C(F)(F)F)noc5C5CC5)C4)N3)ccc2n1.
What is the InChIKey of methyl 4-cyclobutyloxy-6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-1-azaspiro[3.3]heptan-2-yl]quinoline-2-carboxylate?
The InChIKey is ZLUURZOAAFKDGR-YRNVUSSQSA-N. The full InChI is InChI=1S/C35H33F3N4O4/c1-44-33(43)27-15-29(45-22-4-2-5-22)25-14-21(10-12-26(25)40-27)28-18-34(41-28)16-19(17-34)7-11-23-30(42-46-31(23)20-8-9-20)24-6-3-13-39-32(24)35(36,37)38/h3,6-7,10-15,19-20,22,28,41H,2,4-5,8-9,16-18H2,1H3/b11-7+.
What are the key properties of methyl 4-cyclobutyloxy-6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-1-azaspiro[3.3]heptan-2-yl]quinoline-2-carboxylate?
methyl 4-cyclobutyloxy-6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-1-azaspiro[3.3]heptan-2-yl]quinoline-2-carboxylate has a molecular weight of 630.67 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclobutyloxy-6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-1-azaspiro[3.3]heptan-2-yl]quinoline-2-carboxylate is sourced from PubChem (CID 142582022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).