5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H27NO5 — CID 46914021

IUPAC5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1ccc(OC)cc1
InChIInChI=1S/C21H27NO5/c1-12-16(19(23)26-7)18(14-8-10-15(25-6)11-9-14)17(13(2)22-12)20(24)27-21(3,4)5/h8-11,18,22H,1-7H3
InChIKeyAAMMZLOLLOENJZ-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.44
Rot. Bonds4

About 5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46914021) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46914021
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1ccc(OC)cc1
InChIInChI=1S/C21H27NO5/c1-12-16(19(23)26-7)18(14-8-10-15(25-6)11-9-14)17(13(2)22-12)20(24)27-21(3,4)5/h8-11,18,22H,1-7H3
InChIKeyAAMMZLOLLOENJZ-UHFFFAOYSA-N
XLogP3.44
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3249136
4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
CID 19176749
methyl 5-(4-methoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 4138001
methyl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 677732
ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3402028
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 51056928
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3623197
methyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118844
tert-butyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136913703
tert-butyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795699

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 46914021) is 5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1ccc(OC)cc1.
What is the InChIKey of 5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is AAMMZLOLLOENJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-12-16(19(23)26-7)18(14-8-10-15(25-6)11-9-14)17(13(2)22-12)20(24)27-21(3,4)5/h8-11,18,22H,1-7H3.
What are the key properties of 5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 46914021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).