dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate

C19H25NO7 — CID 51056928

IUPACdimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC)c(OC)c1.O
InChIInChI=1S/C19H23NO6.H2O/c1-10-15(18(21)25-5)17(16(11(2)20-10)19(22)26-6)12-7-8-13(23-3)14(9-12)24-4;/h7-9,17,20H,1-6H3;1H2
InChIKeyJXJCRSWSIYMTGO-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.46
Rot. Bonds5

About dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate

dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate (PubChem CID 51056928) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate.

Molecular Properties

Compound Namedimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
PubChem CID51056928
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Namedimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC)c(OC)c1.O
InChIInChI=1S/C19H23NO6.H2O/c1-10-15(18(21)25-5)17(16(11(2)20-10)19(22)26-6)12-7-8-13(23-3)14(9-12)24-4;/h7-9,17,20H,1-6H3;1H2
InChIKeyJXJCRSWSIYMTGO-UHFFFAOYSA-N
XLogP1.46
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 4-(4-methoxy-3-phenylmethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4607750
dimethyl 4-[4-(furan-2-carbonyloxy)-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34256749
dimethyl 4-(3-ethoxy-4-methylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3575231
dimethyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 59581798
methyl (4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 982674
dimethyl 4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11684022
methyl 4-amino-5-(3,4-dimethoxyphenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23848608
dimethyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11645365
dimethyl 2,6-dimethyl-4-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14566763
methyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3138051
4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
CID 19176749
dimethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 50901648

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate?
The IUPAC name of dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate (CID 51056928) is dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate.
What is the SMILES notation for dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate?
The canonical SMILES for dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC)c(OC)c1.O.
What is the InChIKey of dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate?
The InChIKey is JXJCRSWSIYMTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6.H2O/c1-10-15(18(21)25-5)17(16(11(2)20-10)19(22)26-6)12-7-8-13(23-3)14(9-12)24-4;/h7-9,17,20H,1-6H3;1H2.
What are the key properties of dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate?
dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate has a molecular weight of 379.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate is sourced from PubChem (CID 51056928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).