2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate

C45H33Cl3N8O5 — CID 158987128

IUPAC2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2ncc(Cl)cc2c1.COC(=O)c1ccc2ncccc2c1.O=C(NCc1nnc2ccc(Cl)cn12)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/C23H16Cl2N6O.C11H8ClNO2.C11H9NO2/c24-17-2-4-21-29-30-22(31(21)13-17)12-28-23(32)15-5-6-26-19(10-15)8-14-1-3-20-16(7-14)9-18(25)11-27-20;1-15-11(14)7-2-3-10-8(4-7)5-9(12)6-13-10;1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h1-7,9-11,13H,8,12H2,(H,28,32);2-6H,1H3;2-7H,1H3
InChIKeyJPRZXIJPSZAUQV-UHFFFAOYSA-N
MW872.17 g/mol
LogP9.20
Rot. Bonds7

About 2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate

2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate (PubChem CID 158987128) has the molecular formula C45H33Cl3N8O5 and a molecular weight of 872.17 g/mol. Its IUPAC name is 2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate.

Molecular Properties

Compound Name2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate
PubChem CID158987128
Molecular FormulaC45H33Cl3N8O5
Molecular Weight872.17 g/mol
Exact Mass870.16
IUPAC Name2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2ncc(Cl)cc2c1.COC(=O)c1ccc2ncccc2c1.O=C(NCc1nnc2ccc(Cl)cn12)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/C23H16Cl2N6O.C11H8ClNO2.C11H9NO2/c24-17-2-4-21-29-30-22(31(21)13-17)12-28-23(32)15-5-6-26-19(10-15)8-14-1-3-20-16(7-14)9-18(25)11-27-20;1-15-11(14)7-2-3-10-8(4-7)5-9(12)6-13-10;1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h1-7,9-11,13H,8,12H2,(H,28,32);2-6H,1H3;2-7H,1H3
InChIKeyJPRZXIJPSZAUQV-UHFFFAOYSA-N
XLogP9.20
TPSA163.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.17
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate with MolForge

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Related Compounds

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4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(quinolin-6-ylmethyl)benzamide
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N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-2-[(3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 145002106
2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide
CID 145222223
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 2-[[2-chloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]methyl]pyridine-4-carboxylate
CID 157122465
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate
CID 158388310
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methyl 2-[[2-chloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]methyl]pyridine-4-carboxylate
CID 158519270
lithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide
CID 158838437
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2H-tetrazol-5-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[[3-chloro-8-(2H-tetrazol-5-yl)quinolin-6-yl]methyl]pyridine-4-carboxylate
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(6-chloropyridazin-3-yl)methanamine;N-[(6-chloropyridazin-3-yl)methyl]-2-quinolin-6-ylacetamide;6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;3,6-dichloropyridazine;hydrazine;2-quinolin-6-ylacetic acid
CID 159377630

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate?
The IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate (CID 158987128) is 2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate.
What is the SMILES notation for 2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate?
The canonical SMILES for 2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate is COC(=O)c1ccc2ncc(Cl)cc2c1.COC(=O)c1ccc2ncccc2c1.O=C(NCc1nnc2ccc(Cl)cn12)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.
What is the InChIKey of 2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate?
The InChIKey is JPRZXIJPSZAUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N6O.C11H8ClNO2.C11H9NO2/c24-17-2-4-21-29-30-22(31(21)13-17)12-28-23(32)15-5-6-26-19(10-15)8-14-1-3-20-16(7-14)9-18(25)11-27-20;1-15-11(14)7-2-3-10-8(4-7)5-9(12)6-13-10;1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h1-7,9-11,13H,8,12H2,(H,28,32);2-6H,1H3;2-7H,1H3.
What are the key properties of 2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate?
2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate has a molecular weight of 872.17 g/mol, XLogP of 9.20, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]pyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate is sourced from PubChem (CID 158987128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).