diethyl 4-[3-(imidazol-1-ylmethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C23H27N3O4 — CID 10454184

IUPACdiethyl 4-[3-(imidazol-1-ylmethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(Cn2ccnc2)c1
InChIInChI=1S/C23H27N3O4/c1-5-29-22(27)19-15(3)25-16(4)20(23(28)30-6-2)21(19)18-9-7-8-17(12-18)13-26-11-10-24-14-26/h7-12,14,21,25H,5-6,13H2,1-4H3
InChIKeyDKLWFJHQRZNKOJ-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.29
Rot. Bonds7

About diethyl 4-[3-(imidazol-1-ylmethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[3-(imidazol-1-ylmethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10454184) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is diethyl 4-[3-(imidazol-1-ylmethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[3-(imidazol-1-ylmethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10454184
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Namediethyl 4-[3-(imidazol-1-ylmethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(Cn2ccnc2)c1
InChIInChI=1S/C23H27N3O4/c1-5-29-22(27)19-15(3)25-16(4)20(23(28)30-6-2)21(19)18-9-7-8-17(12-18)13-26-11-10-24-14-26/h7-12,14,21,25H,5-6,13H2,1-4H3
InChIKeyDKLWFJHQRZNKOJ-UHFFFAOYSA-N
XLogP3.29
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[3-(imidazol-1-ylmethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[3-(imidazol-1-ylmethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10454184) is diethyl 4-[3-(imidazol-1-ylmethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[3-(imidazol-1-ylmethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[3-(imidazol-1-ylmethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(Cn2ccnc2)c1.
What is the InChIKey of diethyl 4-[3-(imidazol-1-ylmethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DKLWFJHQRZNKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-5-29-22(27)19-15(3)25-16(4)20(23(28)30-6-2)21(19)18-9-7-8-17(12-18)13-26-11-10-24-14-26/h7-12,14,21,25H,5-6,13H2,1-4H3.
What are the key properties of diethyl 4-[3-(imidazol-1-ylmethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[3-(imidazol-1-ylmethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 409.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[3-(imidazol-1-ylmethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10454184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).