[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate

C26H25N3O4 — CID 4014148

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate
SMILESCCC(C)c1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(C)on3)c3ccccc3n2)cc1
InChIInChI=1S/C26H25N3O4/c1-4-16(2)18-9-11-19(12-10-18)23-14-21(20-7-5-6-8-22(20)27-23)26(31)32-15-25(30)28-24-13-17(3)33-29-24/h5-14,16H,4,15H2,1-3H3,(H,28,29,30)
InChIKeyWLMAUYANGCNLEK-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.51
Rot. Bonds7

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate (PubChem CID 4014148) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate
PubChem CID4014148
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate
SMILESCCC(C)c1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(C)on3)c3ccccc3n2)cc1
InChIInChI=1S/C26H25N3O4/c1-4-16(2)18-9-11-19(12-10-18)23-14-21(20-7-5-6-8-22(20)27-23)26(31)32-15-25(30)28-24-13-17(3)33-29-24/h5-14,16H,4,15H2,1-3H3,(H,28,29,30)
InChIKeyWLMAUYANGCNLEK-UHFFFAOYSA-N
XLogP5.51
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate (CID 4014148) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate is CCC(C)c1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(C)on3)c3ccccc3n2)cc1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate?
The InChIKey is WLMAUYANGCNLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-4-16(2)18-9-11-19(12-10-18)23-14-21(20-7-5-6-8-22(20)27-23)26(31)32-15-25(30)28-24-13-17(3)33-29-24/h5-14,16H,4,15H2,1-3H3,(H,28,29,30).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 4014148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).