dimethyl 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylate

C25H27NO4 — CID 14346306

IUPACdimethyl 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(C)=C(C(=O)OC)C1c1ccccc1C
InChIInChI=1S/C25H27NO4/c1-16-11-9-10-14-20(16)23-21(24(27)29-4)17(2)26(15-19-12-7-6-8-13-19)18(3)22(23)25(28)30-5/h6-14,23H,15H2,1-5H3
InChIKeyDPAXNEONWCINNV-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.49
Rot. Bonds5

About dimethyl 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 14346306) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is dimethyl 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID14346306
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Namedimethyl 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(C)=C(C(=O)OC)C1c1ccccc1C
InChIInChI=1S/C25H27NO4/c1-16-11-9-10-14-20(16)23-21(24(27)29-4)17(2)26(15-19-12-7-6-8-13-19)18(3)22(23)25(28)30-5/h6-14,23H,15H2,1-5H3
InChIKeyDPAXNEONWCINNV-UHFFFAOYSA-N
XLogP4.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylate (CID 14346306) is dimethyl 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C(C)=C(C(=O)OC)C1c1ccccc1C.
What is the InChIKey of dimethyl 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is DPAXNEONWCINNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-16-11-9-10-14-20(16)23-21(24(27)29-4)17(2)26(15-19-12-7-6-8-13-19)18(3)22(23)25(28)30-5/h6-14,23H,15H2,1-5H3.
What are the key properties of dimethyl 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 405.49 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 14346306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).