dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate

C17H17NO6 — CID 758729

IUPACdimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO6/c1-18-7-11(16(19)21-2)15(12(8-18)17(20)22-3)10-4-5-13-14(6-10)24-9-23-13/h4-8,15H,9H2,1-3H3
InChIKeyWGMUZRBMWCINOR-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.56
Rot. Bonds3

About dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 758729) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
PubChem CID758729
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Namedimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO6/c1-18-7-11(16(19)21-2)15(12(8-18)17(20)22-3)10-4-5-13-14(6-10)24-9-23-13/h4-8,15H,9H2,1-3H3
InChIKeyWGMUZRBMWCINOR-UHFFFAOYSA-N
XLogP1.56
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1256229
diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1073352
diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate
CID 2977787
diethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
CID 2976958
diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 1094567
dimethyl 1-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1094439
dimethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 50901648
methyl (4R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721410
methyl (2S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-2,5-dihydropyrrole-3-carboxylate
CID 102354540
dimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 44725618
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate (CID 758729) is dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc2c(c1)OCO2.
What is the InChIKey of dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is WGMUZRBMWCINOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-18-7-11(16(19)21-2)15(12(8-18)17(20)22-3)10-4-5-13-14(6-10)24-9-23-13/h4-8,15H,9H2,1-3H3.
What are the key properties of dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 331.32 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 758729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).