1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid

C15H13N3O2 — CID 122064366

IUPAC1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid
SMILESCc1ccc2ncc(C#N)c(N3CC(C(=O)O)C3)c2c1
InChIInChI=1S/C15H13N3O2/c1-9-2-3-13-12(4-9)14(10(5-16)6-17-13)18-7-11(8-18)15(19)20/h2-4,6,11H,7-8H2,1H3,(H,19,20)
InChIKeyKYBQQYKHKGBPQM-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.94
Rot. Bonds2

About 1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid

1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid (PubChem CID 122064366) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid
PubChem CID122064366
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid
SMILESCc1ccc2ncc(C#N)c(N3CC(C(=O)O)C3)c2c1
InChIInChI=1S/C15H13N3O2/c1-9-2-3-13-12(4-9)14(10(5-16)6-17-13)18-7-11(8-18)15(19)20/h2-4,6,11H,7-8H2,1H3,(H,19,20)
InChIKeyKYBQQYKHKGBPQM-UHFFFAOYSA-N
XLogP1.94
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyano-6-methylquinolin-4-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106466
6-methyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002630
1-(3-cyano-6-methylquinolin-4-yl)-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 53002667
2-[1-(3-cyanoquinolin-4-yl)azetidin-3-yl]propanoic acid
CID 116681957
6-methyl-4-phenylquinoline-3-carbonitrile
CID 141436065
N-(2-chloro-4-methylphenyl)-1-(3-cyano-6-fluoroquinolin-4-yl)piperidine-4-carboxamide
CID 53002568
1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 107926648
4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile
CID 133323060
6-methoxy-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002458
2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid
CID 167600659
4-tert-butyl-6-methylquinoline-3-carbonitrile
CID 105482297
tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 134264340

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid (CID 122064366) is 1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid is Cc1ccc2ncc(C#N)c(N3CC(C(=O)O)C3)c2c1.
What is the InChIKey of 1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid?
The InChIKey is KYBQQYKHKGBPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-9-2-3-13-12(4-9)14(10(5-16)6-17-13)18-7-11(8-18)15(19)20/h2-4,6,11H,7-8H2,1H3,(H,19,20).
What are the key properties of 1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid?
1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid has a molecular weight of 267.29 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid is sourced from PubChem (CID 122064366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).