diethyl 2,6-dibenzyl-3,4-dihydropyridine-3,5-dicarboxylate

C25H27NO4 — CID 54524630

IUPACdiethyl 2,6-dibenzyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(Cc2ccccc2)N=C(Cc2ccccc2)C(C(=O)OCC)C1
InChIInChI=1S/C25H27NO4/c1-3-29-24(27)20-17-21(25(28)30-4-2)23(16-19-13-9-6-10-14-19)26-22(20)15-18-11-7-5-8-12-18/h5-14,20H,3-4,15-17H2,1-2H3
InChIKeyYSGOVXQNMAFFBC-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.31
Rot. Bonds8

About diethyl 2,6-dibenzyl-3,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-dibenzyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54524630) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is diethyl 2,6-dibenzyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dibenzyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54524630
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Namediethyl 2,6-dibenzyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(Cc2ccccc2)N=C(Cc2ccccc2)C(C(=O)OCC)C1
InChIInChI=1S/C25H27NO4/c1-3-29-24(27)20-17-21(25(28)30-4-2)23(16-19-13-9-6-10-14-19)26-22(20)15-18-11-7-5-8-12-18/h5-14,20H,3-4,15-17H2,1-2H3
InChIKeyYSGOVXQNMAFFBC-UHFFFAOYSA-N
XLogP4.31
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dibenzyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dibenzyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54524630) is diethyl 2,6-dibenzyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dibenzyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dibenzyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(Cc2ccccc2)N=C(Cc2ccccc2)C(C(=O)OCC)C1.
What is the InChIKey of diethyl 2,6-dibenzyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YSGOVXQNMAFFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-3-29-24(27)20-17-21(25(28)30-4-2)23(16-19-13-9-6-10-14-19)26-22(20)15-18-11-7-5-8-12-18/h5-14,20H,3-4,15-17H2,1-2H3.
What are the key properties of diethyl 2,6-dibenzyl-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dibenzyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 405.49 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dibenzyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54524630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).