diethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate

C18H20N2O5 — CID 163841784

IUPACdiethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1cnc(COCc2cccnc2)c(C(=O)OCC)c1
InChIInChI=1S/C18H20N2O5/c1-3-24-17(21)14-8-15(18(22)25-4-2)16(20-10-14)12-23-11-13-6-5-7-19-9-13/h5-10H,3-4,11-12H2,1-2H3
InChIKeyOMQHDFUWIIMSRB-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.55
Rot. Bonds8

About diethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate

diethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate (PubChem CID 163841784) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is diethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate
PubChem CID163841784
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Namediethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1cnc(COCc2cccnc2)c(C(=O)OCC)c1
InChIInChI=1S/C18H20N2O5/c1-3-24-17(21)14-8-15(18(22)25-4-2)16(20-10-14)12-23-11-13-6-5-7-19-9-13/h5-10H,3-4,11-12H2,1-2H3
InChIKeyOMQHDFUWIIMSRB-UHFFFAOYSA-N
XLogP2.55
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-ethoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682643
ethyl 4-methoxy-3-(pyridin-3-ylmethoxy)benzoate
CID 91682546
ethyl 2-pyridin-4-yl-4-(pyridin-3-ylmethoxy)benzoate
CID 139890718
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl 5-fluoro-6-pyridin-3-ylpyridine-3-carboxylate
CID 46317855
benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate
CID 157354656
6-(pyridin-3-ylmethoxymethyl)pyridine-3-carboxylic acid
CID 83214712
ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 102973435
ethyl 6-pyridin-3-yloxypyridine-3-carboxylate
CID 23149048
ethyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784814
pyridin-3-ylmethyl 3-aminobenzoate
CID 61321631
ethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid
CID 161330561

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate (CID 163841784) is diethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate is CCOC(=O)c1cnc(COCc2cccnc2)c(C(=O)OCC)c1.
What is the InChIKey of diethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate?
The InChIKey is OMQHDFUWIIMSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-3-24-17(21)14-8-15(18(22)25-4-2)16(20-10-14)12-23-11-13-6-5-7-19-9-13/h5-10H,3-4,11-12H2,1-2H3.
What are the key properties of diethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate?
diethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate has a molecular weight of 344.37 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 163841784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).