6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate

C39H33ClN6O4 — CID 159399810

IUPAC6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C)c1.COC(=O)c1ccnc(Cc2cc(C#N)c3ncc(C)cc3c2)c1.Cc1cnc2c(C#N)cc(CCl)cc2c1
InChIInChI=1S/C19H15N3O2.C12H9ClN2.C8H9NO2/c1-12-5-15-6-13(7-16(10-20)18(15)22-11-12)8-17-9-14(3-4-21-17)19(23)24-2;1-8-2-10-3-9(5-13)4-11(6-14)12(10)15-7-8;1-6-5-7(3-4-9-6)8(10)11-2/h3-7,9,11H,8H2,1-2H3;2-4,7H,5H2,1H3;3-5H,1-2H3
InChIKeyLNERDYVPKFBART-UHFFFAOYSA-N
MW685.18 g/mol
LogP7.52
Rot. Bonds5

About 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate

6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate (PubChem CID 159399810) has the molecular formula C39H33ClN6O4 and a molecular weight of 685.18 g/mol. Its IUPAC name is 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate.

Molecular Properties

Compound Name6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate
PubChem CID159399810
Molecular FormulaC39H33ClN6O4
Molecular Weight685.18 g/mol
Exact Mass684.23
IUPAC Name6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C)c1.COC(=O)c1ccnc(Cc2cc(C#N)c3ncc(C)cc3c2)c1.Cc1cnc2c(C#N)cc(CCl)cc2c1
InChIInChI=1S/C19H15N3O2.C12H9ClN2.C8H9NO2/c1-12-5-15-6-13(7-16(10-20)18(15)22-11-12)8-17-9-14(3-4-21-17)19(23)24-2;1-8-2-10-3-9(5-13)4-11(6-14)12(10)15-7-8;1-6-5-7(3-4-9-6)8(10)11-2/h3-7,9,11H,8H2,1-2H3;2-4,7H,5H2,1H3;3-5H,1-2H3
InChIKeyLNERDYVPKFBART-UHFFFAOYSA-N
XLogP7.52
TPSA151.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.18
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate with MolForge

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Related Compounds

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
6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate
CID 158155260
bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-4-methylpyridin-2-amine;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 159457287
6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile
CID 157272733
2-[(8-cyano-3-methylquinolin-6-yl)methyl]-N-[(2Z)-3-fluoro-2-methylpenta-2,4-dienyl]pyridine-4-carboxamide
CID 145222381
methyl 8-cyano-3-methylquinoline-6-carboxylate
CID 15965451
methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 118665111
6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile
CID 118665171
methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate
CID 66731958
6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxylic acid;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 6-[(4-methoxycarbonyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxylate
CID 160671400
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate
CID 160814992
ethane;methyl 2-ethylpyridine-4-carboxylate
CID 144656237

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate?
The IUPAC name of 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) is 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate.
What is the SMILES notation for 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate?
The canonical SMILES for 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate is COC(=O)c1ccnc(C)c1.COC(=O)c1ccnc(Cc2cc(C#N)c3ncc(C)cc3c2)c1.Cc1cnc2c(C#N)cc(CCl)cc2c1.
What is the InChIKey of 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate?
The InChIKey is LNERDYVPKFBART-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2.C12H9ClN2.C8H9NO2/c1-12-5-15-6-13(7-16(10-20)18(15)22-11-12)8-17-9-14(3-4-21-17)19(23)24-2;1-8-2-10-3-9(5-13)4-11(6-14)12(10)15-7-8;1-6-5-7(3-4-9-6)8(10)11-2/h3-7,9,11H,8H2,1-2H3;2-4,7H,5H2,1H3;3-5H,1-2H3.
What are the key properties of 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate?
6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate has a molecular weight of 685.18 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate is sourced from PubChem (CID 159399810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).