[(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

C16H16N2O2 — CID 2592746

IUPAC[(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)O[C@H](C)C#N)c1C
InChIInChI=1S/C16H16N2O2/c1-4-13-11(3)15(16(19)20-10(2)9-17)12-7-5-6-8-14(12)18-13/h5-8,10H,4H2,1-3H3/t10-/m1/s1
InChIKeyUICARGFJEWSGTK-SNVBAGLBSA-N
MW268.32 g/mol
LogP3.17
Rot. Bonds3

About [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

[(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 2592746) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID2592746
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name[(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)O[C@H](C)C#N)c1C
InChIInChI=1S/C16H16N2O2/c1-4-13-11(3)15(16(19)20-10(2)9-17)12-7-5-6-8-14(12)18-13/h5-8,10H,4H2,1-3H3/t10-/m1/s1
InChIKeyUICARGFJEWSGTK-SNVBAGLBSA-N
XLogP3.17
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (CID 2592746) is [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)O[C@H](C)C#N)c1C.
What is the InChIKey of [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is UICARGFJEWSGTK-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-4-13-11(3)15(16(19)20-10(2)9-17)12-7-5-6-8-14(12)18-13/h5-8,10H,4H2,1-3H3/t10-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
[(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 2592746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).