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

C24H29N3O4 — CID 10454981

IUPACdiethyl 2,6-diethyl-4-(3-imidazol-1-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CC)NC(CC)=C(C(=O)OCC)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C24H29N3O4/c1-5-18-21(23(28)30-7-3)20(22(19(6-2)26-18)24(29)31-8-4)16-10-9-11-17(14-16)27-13-12-25-15-27/h9-15,20,26H,5-8H2,1-4H3
InChIKeyNGELRHONQHUKOL-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.01
Rot. Bonds8

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

diethyl 2,6-diethyl-4-(3-imidazol-1-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10454981) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is diethyl 2,6-diethyl-4-(3-imidazol-1-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-diethyl-4-(3-imidazol-1-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10454981
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Namediethyl 2,6-diethyl-4-(3-imidazol-1-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CC)NC(CC)=C(C(=O)OCC)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C24H29N3O4/c1-5-18-21(23(28)30-7-3)20(22(19(6-2)26-18)24(29)31-8-4)16-10-9-11-17(14-16)27-13-12-25-15-27/h9-15,20,26H,5-8H2,1-4H3
InChIKeyNGELRHONQHUKOL-UHFFFAOYSA-N
XLogP4.01
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-diethyl-4-(3-imidazol-1-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-diethyl-4-(3-imidazol-1-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10454981) is diethyl 2,6-diethyl-4-(3-imidazol-1-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-diethyl-4-(3-imidazol-1-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-diethyl-4-(3-imidazol-1-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CC)NC(CC)=C(C(=O)OCC)C1c1cccc(-n2ccnc2)c1.
What is the InChIKey of diethyl 2,6-diethyl-4-(3-imidazol-1-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NGELRHONQHUKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-5-18-21(23(28)30-7-3)20(22(19(6-2)26-18)24(29)31-8-4)16-10-9-11-17(14-16)27-13-12-25-15-27/h9-15,20,26H,5-8H2,1-4H3.
What are the key properties of diethyl 2,6-diethyl-4-(3-imidazol-1-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-diethyl-4-(3-imidazol-1-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 423.51 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-diethyl-4-(3-imidazol-1-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10454981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).