5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinoline-8-carboxylic acid

C17H22N2O4 — CID 141419025

IUPAC5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinoline-8-carboxylic acid
SMILESCCC(NC(C)C)C(O)c1ccc(C(=O)O)c2[nH]c(=O)ccc12
InChIInChI=1S/C17H22N2O4/c1-4-13(18-9(2)3)16(21)11-5-6-12(17(22)23)15-10(11)7-8-14(20)19-15/h5-9,13,16,18,21H,4H2,1-3H3,(H,19,20)(H,22,23)
InChIKeyGCTZLUVYJSJALL-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.04
Rot. Bonds6

About 5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinoline-8-carboxylic acid

5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinoline-8-carboxylic acid (PubChem CID 141419025) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinoline-8-carboxylic acid
PubChem CID141419025
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinoline-8-carboxylic acid
SMILESCCC(NC(C)C)C(O)c1ccc(C(=O)O)c2[nH]c(=O)ccc12
InChIInChI=1S/C17H22N2O4/c1-4-13(18-9(2)3)16(21)11-5-6-12(17(22)23)15-10(11)7-8-14(20)19-15/h5-9,13,16,18,21H,4H2,1-3H3,(H,19,20)(H,22,23)
InChIKeyGCTZLUVYJSJALL-UHFFFAOYSA-N
XLogP2.04
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

8-hydroxy-5-[(1R,2S)-1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one
CID 688561
bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride
CID 66958037
8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;sulfuric acid
CID 70362996
[5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate
CID 23342067
8-hydroxy-5-[(1S)-1-hydroxypropyl]-1H-quinolin-2-one
CID 143600392
[(1R,2S)-1-hydroxy-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)butan-2-yl]-propan-2-ylazanium
CID 6921794
[5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate
CID 23342058
6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
CID 70000881
[5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate
CID 54004191
8-hydroxy-5-[1-hydroxy-2-(propylamino)ethyl]-1H-quinolin-2-one
CID 100988088
5-[2-[cyclohexyl(methyl)amino]-1-hydroxybutyl]-8-hydroxy-1H-quinolin-2-one
CID 15590476
5-[2-[(1-amino-2-methylpropan-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 10827434

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinoline-8-carboxylic acid?
The IUPAC name of 5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinoline-8-carboxylic acid (CID 141419025) is 5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinoline-8-carboxylic acid.
What is the SMILES notation for 5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinoline-8-carboxylic acid?
The canonical SMILES for 5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinoline-8-carboxylic acid is CCC(NC(C)C)C(O)c1ccc(C(=O)O)c2[nH]c(=O)ccc12.
What is the InChIKey of 5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinoline-8-carboxylic acid?
The InChIKey is GCTZLUVYJSJALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-4-13(18-9(2)3)16(21)11-5-6-12(17(22)23)15-10(11)7-8-14(20)19-15/h5-9,13,16,18,21H,4H2,1-3H3,(H,19,20)(H,22,23).
What are the key properties of 5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinoline-8-carboxylic acid?
5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinoline-8-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinoline-8-carboxylic acid is sourced from PubChem (CID 141419025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).