bis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate

C27H21N5O4 — CID 46795021

IUPACbis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate
SMILESCc1nc2ccccc2nc1COC(=O)c1cccc(C(=O)OCc2nc3ccccc3nc2C)n1
InChIInChI=1S/C27H21N5O4/c1-16-24(30-20-10-5-3-8-18(20)28-16)14-35-26(33)22-12-7-13-23(32-22)27(34)36-15-25-17(2)29-19-9-4-6-11-21(19)31-25/h3-13H,14-15H2,1-2H3
InChIKeyUCNJLRUNNYKXTB-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.30
Rot. Bonds6

About bis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate

bis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate (PubChem CID 46795021) has the molecular formula C27H21N5O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is bis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate
PubChem CID46795021
Molecular FormulaC27H21N5O4
Molecular Weight479.50 g/mol
Exact Mass479.16
IUPAC Namebis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate
SMILESCc1nc2ccccc2nc1COC(=O)c1cccc(C(=O)OCc2nc3ccccc3nc2C)n1
InChIInChI=1S/C27H21N5O4/c1-16-24(30-20-10-5-3-8-18(20)28-16)14-35-26(33)22-12-7-13-23(32-22)27(34)36-15-25-17(2)29-19-9-4-6-11-21(19)31-25/h3-13H,14-15H2,1-2H3
InChIKeyUCNJLRUNNYKXTB-UHFFFAOYSA-N
XLogP4.30
TPSA117.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3-methylquinoxalin-2-yl)methyl 2-methylbenzoate
CID 18079246
(3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate
CID 18194516
(3-methylquinoxalin-2-yl)methyl 3-methyl-1,2-oxazole-5-carboxylate
CID 18199693
(3-methylquinoxalin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 18199245
(3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate
CID 18079292
(3-methylquinoxalin-2-yl)methyl 7-fluoro-2,3-dimethylquinoxaline-5-carboxylate
CID 75404250
(3-methylquinoxalin-2-yl)methyl 3-(methylsulfamoyl)benzoate
CID 18079287
(3-methylquinoxalin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 18079281
(3-methylquinoxalin-2-yl)methyl 1-methylindole-3-carboxylate
CID 39965742
4-O-methyl 2-O-[(3-methylquinoxalin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 47004102
(3-methylquinoxalin-2-yl)methyl 2-phenoxypyridine-3-carboxylate
CID 18171096
(3-methylquinoxalin-2-yl)methyl (2R)-2-benzamido-3-hydroxypropanoate
CID 51966253

Frequently Asked Questions

What is the IUPAC name of bis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate?
The IUPAC name of bis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate (CID 46795021) is bis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate?
The canonical SMILES for bis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate is Cc1nc2ccccc2nc1COC(=O)c1cccc(C(=O)OCc2nc3ccccc3nc2C)n1.
What is the InChIKey of bis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate?
The InChIKey is UCNJLRUNNYKXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O4/c1-16-24(30-20-10-5-3-8-18(20)28-16)14-35-26(33)22-12-7-13-23(32-22)27(34)36-15-25-17(2)29-19-9-4-6-11-21(19)31-25/h3-13H,14-15H2,1-2H3.
What are the key properties of bis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate?
bis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate has a molecular weight of 479.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3-methylquinoxalin-2-yl)methyl] pyridine-2,6-dicarboxylate is sourced from PubChem (CID 46795021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).