3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C18H25N3O4S — CID 11057970

IUPAC3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cnc(SC)n1C
InChIInChI=1S/C18H25N3O4S/c1-7-8-25-17(23)14-11(3)20-10(2)13(16(22)24-5)15(14)12-9-19-18(26-6)21(12)4/h9,15,20H,7-8H2,1-6H3
InChIKeyUDAKIALYJKTZOW-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.50
Rot. Bonds6

About 3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11057970) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID11057970
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cnc(SC)n1C
InChIInChI=1S/C18H25N3O4S/c1-7-8-25-17(23)14-11(3)20-10(2)13(16(22)24-5)15(14)12-9-19-18(26-6)21(12)4/h9,15,20H,7-8H2,1-6H3
InChIKeyUDAKIALYJKTZOW-UHFFFAOYSA-N
XLogP2.50
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70007670
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11003400
dimethyl 4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-2-[2-(dimethylamino)ethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11712795
5-O-(3-cyclopentylpropyl) 3-O-ethyl 2,6-dimethyl-4-(3-methyl-2-methylsulfonylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 102317214
5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10992121
3-O-methyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11025643
3-O-methyl 5-O-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70130404
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
5-O-ethyl 3-O-methyl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 23726606
5-O-(2-methoxyethyl) 3-O-methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364276
5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70061674
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 11057970) is 3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cnc(SC)n1C.
What is the InChIKey of 3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UDAKIALYJKTZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-7-8-25-17(23)14-11(3)20-10(2)13(16(22)24-5)15(14)12-9-19-18(26-6)21(12)4/h9,15,20H,7-8H2,1-6H3.
What are the key properties of 3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 379.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11057970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).