dimethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate

C24H25NO6 — CID 1073349

IUPACdimethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H25NO6/c1-28-20-11-10-17(12-21(20)29-2)22-18(23(26)30-3)14-25(15-19(22)24(27)31-4)13-16-8-6-5-7-9-16/h5-12,14-15,22H,13H2,1-4H3
InChIKeyLKLSIINERPDGHO-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.42
Rot. Bonds7

About dimethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1073349) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is dimethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1073349
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Namedimethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H25NO6/c1-28-20-11-10-17(12-21(20)29-2)22-18(23(26)30-3)14-25(15-19(22)24(27)31-4)13-16-8-6-5-7-9-16/h5-12,14-15,22H,13H2,1-4H3
InChIKeyLKLSIINERPDGHO-UHFFFAOYSA-N
XLogP3.42
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 1073349) is dimethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of dimethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is LKLSIINERPDGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-28-20-11-10-17(12-21(20)29-2)22-18(23(26)30-3)14-25(15-19(22)24(27)31-4)13-16-8-6-5-7-9-16/h5-12,14-15,22H,13H2,1-4H3.
What are the key properties of dimethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 423.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1073349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).