6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate

C37H29ClN6O4 — CID 158155260

IUPAC6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C)c1.COC(=O)c1ccnc(Cc2ccc3nc(C#N)ccc3c2)c1.N#Cc1ccc2cc(CCl)ccc2n1
InChIInChI=1S/C18H13N3O2.C11H7ClN2.C8H9NO2/c1-23-18(22)14-6-7-20-16(10-14)9-12-2-5-17-13(8-12)3-4-15(11-19)21-17;12-6-8-1-4-11-9(5-8)2-3-10(7-13)14-11;1-6-5-7(3-4-9-6)8(10)11-2/h2-8,10H,9H2,1H3;1-5H,6H2;3-5H,1-2H3
InChIKeyFVPHBMFNEHLBND-UHFFFAOYSA-N
MW657.13 g/mol
LogP6.90
Rot. Bonds5

About 6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate

6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate (PubChem CID 158155260) has the molecular formula C37H29ClN6O4 and a molecular weight of 657.13 g/mol. Its IUPAC name is 6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate.

Molecular Properties

Compound Name6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate
PubChem CID158155260
Molecular FormulaC37H29ClN6O4
Molecular Weight657.13 g/mol
Exact Mass656.19
IUPAC Name6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C)c1.COC(=O)c1ccnc(Cc2ccc3nc(C#N)ccc3c2)c1.N#Cc1ccc2cc(CCl)ccc2n1
InChIInChI=1S/C18H13N3O2.C11H7ClN2.C8H9NO2/c1-23-18(22)14-6-7-20-16(10-14)9-12-2-5-17-13(8-12)3-4-15(11-19)21-17;12-6-8-1-4-11-9(5-8)2-3-10(7-13)14-11;1-6-5-7(3-4-9-6)8(10)11-2/h2-8,10H,9H2,1H3;1-5H,6H2;3-5H,1-2H3
InChIKeyFVPHBMFNEHLBND-UHFFFAOYSA-N
XLogP6.90
TPSA151.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.13
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-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

Related Compounds

6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate
CID 159399810
methane;methyl 2-(aminomethyl)pyridine-4-carboxylate;methyl 2-cyanopyridine-4-carboxylate;hydrofluoride
CID 157195099
methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate
CID 145002059
methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 3-chloro-6-[(4-methoxycarbonyl-2-pyridinyl)methyl]quinoline-8-carboxylate
CID 159488290
2-[(3-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid
CID 118665159
methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate
CID 66732080
methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate
CID 66731958
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate
CID 160814992
methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 118665111
methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate
CID 118212630
ethane;methyl 2-ethylpyridine-4-carboxylate
CID 144656237
N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665420

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate?
The IUPAC name of 6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate (CID 158155260) is 6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate.
What is the SMILES notation for 6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate?
The canonical SMILES for 6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate is COC(=O)c1ccnc(C)c1.COC(=O)c1ccnc(Cc2ccc3nc(C#N)ccc3c2)c1.N#Cc1ccc2cc(CCl)ccc2n1.
What is the InChIKey of 6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate?
The InChIKey is FVPHBMFNEHLBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2.C11H7ClN2.C8H9NO2/c1-23-18(22)14-6-7-20-16(10-14)9-12-2-5-17-13(8-12)3-4-15(11-19)21-17;12-6-8-1-4-11-9(5-8)2-3-10(7-13)14-11;1-6-5-7(3-4-9-6)8(10)11-2/h2-8,10H,9H2,1H3;1-5H,6H2;3-5H,1-2H3.
What are the key properties of 6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate?
6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate has a molecular weight of 657.13 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate is sourced from PubChem (CID 158155260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).