3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C22H25N3O5 — CID 10070199

IUPAC3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COC)NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C22H25N3O5/c1-5-30-22(27)20-17(12-28-3)24-14(2)18(21(26)29-4)19(20)15-7-6-8-16(11-15)25-10-9-23-13-25/h6-11,13,19,24H,5,12H2,1-4H3
InChIKeyIXJXEIXHZHPXAH-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.47
Rot. Bonds7

About 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10070199) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10070199
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COC)NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C22H25N3O5/c1-5-30-22(27)20-17(12-28-3)24-14(2)18(21(26)29-4)19(20)15-7-6-8-16(11-15)25-10-9-23-13-25/h6-11,13,19,24H,5,12H2,1-4H3
InChIKeyIXJXEIXHZHPXAH-UHFFFAOYSA-N
XLogP2.47
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10070199) is 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COC)NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is IXJXEIXHZHPXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-5-30-22(27)20-17(12-28-3)24-14(2)18(21(26)29-4)19(20)15-7-6-8-16(11-15)25-10-9-23-13-25/h6-11,13,19,24H,5,12H2,1-4H3.
What are the key properties of 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 411.46 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10070199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).