3-[1-acetyl-2-methyl-4-[4-(1,3-oxazol-2-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]propanoic acid

C24H25N3O4 — CID 90373879

IUPAC3-[1-acetyl-2-methyl-4-[4-(1,3-oxazol-2-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]propanoic acid
SMILESCC(=O)N1c2ccc(CCC(=O)O)cc2C(Nc2ccc(-c3ncco3)cc2)CC1C
InChIInChI=1S/C24H25N3O4/c1-15-13-21(26-19-7-5-18(6-8-19)24-25-11-12-31-24)20-14-17(4-10-23(29)30)3-9-22(20)27(15)16(2)28/h3,5-9,11-12,14-15,21,26H,4,10,13H2,1-2H3,(H,29,30)
InChIKeyZXVHMYRYAVPXEK-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.66
Rot. Bonds6

About 3-[1-acetyl-2-methyl-4-[4-(1,3-oxazol-2-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]propanoic acid

3-[1-acetyl-2-methyl-4-[4-(1,3-oxazol-2-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]propanoic acid (PubChem CID 90373879) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-[1-acetyl-2-methyl-4-[4-(1,3-oxazol-2-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-acetyl-2-methyl-4-[4-(1,3-oxazol-2-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]propanoic acid
PubChem CID90373879
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name3-[1-acetyl-2-methyl-4-[4-(1,3-oxazol-2-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]propanoic acid
SMILESCC(=O)N1c2ccc(CCC(=O)O)cc2C(Nc2ccc(-c3ncco3)cc2)CC1C
InChIInChI=1S/C24H25N3O4/c1-15-13-21(26-19-7-5-18(6-8-19)24-25-11-12-31-24)20-14-17(4-10-23(29)30)3-9-22(20)27(15)16(2)28/h3,5-9,11-12,14-15,21,26H,4,10,13H2,1-2H3,(H,29,30)
InChIKeyZXVHMYRYAVPXEK-UHFFFAOYSA-N
XLogP4.66
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid
CID 90373971
2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid
CID 66625594
1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719872
1-[(2S,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118870774
1-[6-fluoro-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 87080319
1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 135141497
4-[[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile
CID 135124681
1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone
CID 90364431
(2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 66625459
4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane
CID 176970174
1-[(2S,4R)-4-[4-(4-aminobut-1-ynyl)anilino]-2-methyl-6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 169234604
4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 67205954

Frequently Asked Questions

What is the IUPAC name of 3-[1-acetyl-2-methyl-4-[4-(1,3-oxazol-2-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]propanoic acid?
The IUPAC name of 3-[1-acetyl-2-methyl-4-[4-(1,3-oxazol-2-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]propanoic acid (CID 90373879) is 3-[1-acetyl-2-methyl-4-[4-(1,3-oxazol-2-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]propanoic acid.
What is the SMILES notation for 3-[1-acetyl-2-methyl-4-[4-(1,3-oxazol-2-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]propanoic acid?
The canonical SMILES for 3-[1-acetyl-2-methyl-4-[4-(1,3-oxazol-2-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]propanoic acid is CC(=O)N1c2ccc(CCC(=O)O)cc2C(Nc2ccc(-c3ncco3)cc2)CC1C.
What is the InChIKey of 3-[1-acetyl-2-methyl-4-[4-(1,3-oxazol-2-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]propanoic acid?
The InChIKey is ZXVHMYRYAVPXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-15-13-21(26-19-7-5-18(6-8-19)24-25-11-12-31-24)20-14-17(4-10-23(29)30)3-9-22(20)27(15)16(2)28/h3,5-9,11-12,14-15,21,26H,4,10,13H2,1-2H3,(H,29,30).
What are the key properties of 3-[1-acetyl-2-methyl-4-[4-(1,3-oxazol-2-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]propanoic acid?
3-[1-acetyl-2-methyl-4-[4-(1,3-oxazol-2-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]propanoic acid has a molecular weight of 419.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-acetyl-2-methyl-4-[4-(1,3-oxazol-2-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]propanoic acid is sourced from PubChem (CID 90373879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).