methyl (4S)-5-cyano-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate

C19H17N3O2 — CID 46237979

IUPACmethyl (4S)-5-cyano-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C#N)[C@@H]1c1ccnc2ccccc12
InChIInChI=1S/C19H17N3O2/c1-11-15(10-20)18(17(12(2)22-11)19(23)24-3)14-8-9-21-16-7-5-4-6-13(14)16/h4-9,18,22H,1-3H3/t18-/m0/s1
InChIKeyXFXGACUSYCDBHL-SFHVURJKSA-N
MW319.36 g/mol
LogP3.17
Rot. Bonds2

About methyl (4S)-5-cyano-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate

methyl (4S)-5-cyano-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 46237979) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (4S)-5-cyano-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-5-cyano-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID46237979
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Namemethyl (4S)-5-cyano-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C#N)[C@@H]1c1ccnc2ccccc12
InChIInChI=1S/C19H17N3O2/c1-11-15(10-20)18(17(12(2)22-11)19(23)24-3)14-8-9-21-16-7-5-4-6-13(14)16/h4-9,18,22H,1-3H3/t18-/m0/s1
InChIKeyXFXGACUSYCDBHL-SFHVURJKSA-N
XLogP3.17
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4S)-5-cyano-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-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 methyl (4S)-5-cyano-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl (4S)-5-cyano-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate (CID 46237979) is methyl (4S)-5-cyano-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-5-cyano-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-5-cyano-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C#N)[C@@H]1c1ccnc2ccccc12.
What is the InChIKey of methyl (4S)-5-cyano-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is XFXGACUSYCDBHL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-11-15(10-20)18(17(12(2)22-11)19(23)24-3)14-8-9-21-16-7-5-4-6-13(14)16/h4-9,18,22H,1-3H3/t18-/m0/s1.
What are the key properties of methyl (4S)-5-cyano-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate?
methyl (4S)-5-cyano-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-cyano-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 46237979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).