diethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C24H26N2O4 — CID 10341287

IUPACdiethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(-c2cccnc2)c1
InChIInChI=1S/C24H26N2O4/c1-5-29-23(27)20-15(3)26-16(4)21(24(28)30-6-2)22(20)18-10-7-9-17(13-18)19-11-8-12-25-14-19/h7-14,22,26H,5-6H2,1-4H3
InChIKeyXQZVMCKWOSROBN-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.11
Rot. Bonds6

About diethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10341287) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10341287
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namediethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(-c2cccnc2)c1
InChIInChI=1S/C24H26N2O4/c1-5-29-23(27)20-15(3)26-16(4)21(24(28)30-6-2)22(20)18-10-7-9-17(13-18)19-11-8-12-25-14-19/h7-14,22,26H,5-6H2,1-4H3
InChIKeyXQZVMCKWOSROBN-UHFFFAOYSA-N
XLogP4.11
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10341287) is diethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(-c2cccnc2)c1.
What is the InChIKey of diethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XQZVMCKWOSROBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-5-29-23(27)20-15(3)26-16(4)21(24(28)30-6-2)22(20)18-10-7-9-17(13-18)19-11-8-12-25-14-19/h7-14,22,26H,5-6H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 406.48 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10341287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).