2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid

C17H11N3O2 — CID 118665159

IUPAC2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid
SMILESN#Cc1cnc2ccc(Cc3cc(C(=O)O)ccn3)cc2c1
InChIInChI=1S/C17H11N3O2/c18-9-12-6-14-5-11(1-2-16(14)20-10-12)7-15-8-13(17(21)22)3-4-19-15/h1-6,8,10H,7H2,(H,21,22)
InChIKeyLLJHNTIKSCALIM-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.79
Rot. Bonds3

About 2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid

2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid (PubChem CID 118665159) has the molecular formula C17H11N3O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid
PubChem CID118665159
Molecular FormulaC17H11N3O2
Molecular Weight289.29 g/mol
Exact Mass289.09
IUPAC Name2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid
SMILESN#Cc1cnc2ccc(Cc3cc(C(=O)O)ccn3)cc2c1
InChIInChI=1S/C17H11N3O2/c18-9-12-6-14-5-11(1-2-16(14)20-10-12)7-15-8-13(17(21)22)3-4-19-15/h1-6,8,10H,7H2,(H,21,22)
InChIKeyLLJHNTIKSCALIM-UHFFFAOYSA-N
XLogP2.79
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;2-[(3-propan-2-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid
CID 145222399
N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665420
N-[(6-amino-4-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118212194
quinoline-6-carbonitrile;quinoline-6-carboxamide;quinoline-6-carboxylic acid;quinolin-6-ylmethanamine
CID 161125670
methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate
CID 145002059
2-[[4-(methylideneamino)phenyl]methyl]pyridine-4-carboxylic acid
CID 145222326
N-[(6-amino-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;5-(aminomethyl)-3-chloro-6-methylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride
CID 159580689
bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid
CID 158432275
6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate
CID 158155260
N-(3-cyanoquinolin-6-yl)acetamide
CID 139970068
2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(6-fluoro-1H-indol-5-yl)methanamine
CID 160878239
N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[(3-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118213222

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid (CID 118665159) is 2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid is N#Cc1cnc2ccc(Cc3cc(C(=O)O)ccn3)cc2c1.
What is the InChIKey of 2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid?
The InChIKey is LLJHNTIKSCALIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2/c18-9-12-6-14-5-11(1-2-16(14)20-10-12)7-15-8-13(17(21)22)3-4-19-15/h1-6,8,10H,7H2,(H,21,22).
What are the key properties of 2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid?
2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 118665159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).