6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid

C17H19NO3 — CID 175960459

IUPAC6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid
SMILESCC1(C)CC(c2ccc3nccc(C(=O)O)c3c2)CCO1
InChIInChI=1S/C17H19NO3/c1-17(2)10-12(6-8-21-17)11-3-4-15-14(9-11)13(16(19)20)5-7-18-15/h3-5,7,9,12H,6,8,10H2,1-2H3,(H,19,20)
InChIKeyAXQKOVVECSDBBP-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.61
Rot. Bonds2

About 6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid

6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid (PubChem CID 175960459) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid
PubChem CID175960459
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid
SMILESCC1(C)CC(c2ccc3nccc(C(=O)O)c3c2)CCO1
InChIInChI=1S/C17H19NO3/c1-17(2)10-12(6-8-21-17)11-3-4-15-14(9-11)13(16(19)20)5-7-18-15/h3-5,7,9,12H,6,8,10H2,1-2H3,(H,19,20)
InChIKeyAXQKOVVECSDBBP-UHFFFAOYSA-N
XLogP3.61
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(3R)-oxolan-3-yl]quinoline-4-carboxylic acid
CID 170633420
6-(oxolan-3-yl)quinoline-4-carboxylic acid
CID 175960371
6-[(2R)-oxolan-2-yl]quinoline-4-carboxylic acid
CID 170633352
7-cyclohexylquinoline-4-carboxylic acid
CID 138508053
6-(3-hydroxy-3-methylazetidin-1-yl)quinoline-4-carboxylic acid
CID 164532677
3-(2,2-dimethyloxan-4-yl)phenol
CID 155395042
6-[[(3R)-oxolan-3-yl]methyl]quinoline-4-carboxylic acid
CID 175960431
6-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)quinoline-4-carboxylic acid
CID 164533139
5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid
CID 176891632
6-ethylquinoline-4-carboxylic acid
CID 83527113
6-aminoquinoline-4-carboxylic acid;dihydrochloride
CID 171397441
azane;6-methoxyquinoline-4-carboxylic acid
CID 67151937

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid?
The IUPAC name of 6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid (CID 175960459) is 6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid is CC1(C)CC(c2ccc3nccc(C(=O)O)c3c2)CCO1.
What is the InChIKey of 6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid?
The InChIKey is AXQKOVVECSDBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-17(2)10-12(6-8-21-17)11-3-4-15-14(9-11)13(16(19)20)5-7-18-15/h3-5,7,9,12H,6,8,10H2,1-2H3,(H,19,20).
What are the key properties of 6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid?
6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 175960459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).