1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid

C16H14ClN3O2 — CID 158099732

IUPAC1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid
SMILESCCc1nc(C(=O)O)cn1Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C16H14ClN3O2/c1-2-15-19-14(16(21)22)9-20(15)8-10-3-4-13-11(5-10)6-12(17)7-18-13/h3-7,9H,2,8H2,1H3,(H,21,22)
InChIKeyMHFOVJGMDMZNPU-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.39
Rot. Bonds4

About 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid

1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid (PubChem CID 158099732) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid
PubChem CID158099732
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid
SMILESCCc1nc(C(=O)O)cn1Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C16H14ClN3O2/c1-2-15-19-14(16(21)22)9-20(15)8-10-3-4-13-11(5-10)6-12(17)7-18-13/h3-7,9H,2,8H2,1H3,(H,21,22)
InChIKeyMHFOVJGMDMZNPU-UHFFFAOYSA-N
XLogP3.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate
CID 158099731
1-[(3-chloroquinolin-6-yl)methyl]-2-(hydroxymethyl)imidazole-4-carboxamide
CID 135354693
1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid
CID 134178738
2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane
CID 159532083
benzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid
CID 158081731
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide
CID 134178616
3-amino-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
CID 134177987
3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane
CID 145440952
1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane
CID 145441016
sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
CID 157262145
1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide
CID 135354589
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
CID 134178614

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid?
The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid (CID 158099732) is 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid is CCc1nc(C(=O)O)cn1Cc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid?
The InChIKey is MHFOVJGMDMZNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-2-15-19-14(16(21)22)9-20(15)8-10-3-4-13-11(5-10)6-12(17)7-18-13/h3-7,9H,2,8H2,1H3,(H,21,22).
What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid?
1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid has a molecular weight of 315.76 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid is sourced from PubChem (CID 158099732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).