diethyl 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylate

C25H28N2O4 — CID 67690089

IUPACdiethyl 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C25H28N2O4/c1-6-30-24(28)21-16(3)27(5)17(4)22(25(29)31-7-2)23(21)19-12-10-18(11-13-19)20-9-8-14-26-15-20/h8-15,23H,6-7H2,1-5H3
InChIKeyDPQPEZHODGJWJY-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.45
Rot. Bonds6

About diethyl 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylate

diethyl 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 67690089) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is diethyl 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID67690089
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Namediethyl 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C25H28N2O4/c1-6-30-24(28)21-16(3)27(5)17(4)22(25(29)31-7-2)23(21)19-12-10-18(11-13-19)20-9-8-14-26-15-20/h8-15,23H,6-7H2,1-5H3
InChIKeyDPQPEZHODGJWJY-UHFFFAOYSA-N
XLogP4.45
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylate (CID 67690089) is diethyl 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccc(-c2cccnc2)cc1.
What is the InChIKey of diethyl 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is DPQPEZHODGJWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-6-30-24(28)21-16(3)27(5)17(4)22(25(29)31-7-2)23(21)19-12-10-18(11-13-19)20-9-8-14-26-15-20/h8-15,23H,6-7H2,1-5H3.
What are the key properties of diethyl 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 420.51 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 67690089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).