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

C19H16ClN3O2 — CID 46238115

IUPACmethyl (4R)-2-(chloromethyl)-5-cyano-6-methyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(CCl)NC(C)=C(C#N)[C@H]1c1ccnc2ccccc12
InChIInChI=1S/C19H16ClN3O2/c1-11-14(10-21)17(18(19(24)25-2)16(9-20)23-11)13-7-8-22-15-6-4-3-5-12(13)15/h3-8,17,23H,9H2,1-2H3/t17-/m1/s1
InChIKeyFLUAOTJNABTFRM-QGZVFWFLSA-N
MW353.81 g/mol
LogP3.39
Rot. Bonds3

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

methyl (4R)-2-(chloromethyl)-5-cyano-6-methyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 46238115) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is methyl (4R)-2-(chloromethyl)-5-cyano-6-methyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-(chloromethyl)-5-cyano-6-methyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID46238115
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Namemethyl (4R)-2-(chloromethyl)-5-cyano-6-methyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(CCl)NC(C)=C(C#N)[C@H]1c1ccnc2ccccc12
InChIInChI=1S/C19H16ClN3O2/c1-11-14(10-21)17(18(19(24)25-2)16(9-20)23-11)13-7-8-22-15-6-4-3-5-12(13)15/h3-8,17,23H,9H2,1-2H3/t17-/m1/s1
InChIKeyFLUAOTJNABTFRM-QGZVFWFLSA-N
XLogP3.39
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl (4R)-2-(chloromethyl)-5-cyano-6-methyl-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 (4R)-2-(chloromethyl)-5-cyano-6-methyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl (4R)-2-(chloromethyl)-5-cyano-6-methyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate (CID 46238115) is methyl (4R)-2-(chloromethyl)-5-cyano-6-methyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl (4R)-2-(chloromethyl)-5-cyano-6-methyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl (4R)-2-(chloromethyl)-5-cyano-6-methyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(CCl)NC(C)=C(C#N)[C@H]1c1ccnc2ccccc12.
What is the InChIKey of methyl (4R)-2-(chloromethyl)-5-cyano-6-methyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is FLUAOTJNABTFRM-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-11-14(10-21)17(18(19(24)25-2)16(9-20)23-11)13-7-8-22-15-6-4-3-5-12(13)15/h3-8,17,23H,9H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl (4R)-2-(chloromethyl)-5-cyano-6-methyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate?
methyl (4R)-2-(chloromethyl)-5-cyano-6-methyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 353.81 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-(chloromethyl)-5-cyano-6-methyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 46238115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).