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

C21H23N3O4 — CID 10429927

IUPAC5-O-ethyl 3-O-methyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C21H23N3O4/c1-5-28-21(26)18-14(3)23-13(2)17(20(25)27-4)19(18)15-7-6-8-16(11-15)24-10-9-22-12-24/h6-12,19,23H,5H2,1-4H3
InChIKeyTTWYTNRSMJSZMK-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.84
Rot. Bonds5

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

5-O-ethyl 3-O-methyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10429927) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10429927
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name5-O-ethyl 3-O-methyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C21H23N3O4/c1-5-28-21(26)18-14(3)23-13(2)17(20(25)27-4)19(18)15-7-6-8-16(11-15)24-10-9-22-12-24/h6-12,19,23H,5H2,1-4H3
InChIKeyTTWYTNRSMJSZMK-UHFFFAOYSA-N
XLogP2.84
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10429927) is 5-O-ethyl 3-O-methyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is TTWYTNRSMJSZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-5-28-21(26)18-14(3)23-13(2)17(20(25)27-4)19(18)15-7-6-8-16(11-15)24-10-9-22-12-24/h6-12,19,23H,5H2,1-4H3.
What are the key properties of 5-O-ethyl 3-O-methyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 381.43 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10429927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).