5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C17H21NO5 — CID 679656

IUPAC5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1ccc(C)o1
InChIInChI=1S/C17H21NO5/c1-6-22-17(20)14-11(4)18-10(3)13(16(19)21-5)15(14)12-8-7-9(2)23-12/h7-8,15,18H,6H2,1-5H3/t15-/m1/s1
InChIKeyAARJIBDJVXSJTN-OAHLLOKOSA-N
MW319.36 g/mol
LogP2.56
Rot. Bonds4

About 5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 679656) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID679656
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1ccc(C)o1
InChIInChI=1S/C17H21NO5/c1-6-22-17(20)14-11(4)18-10(3)13(16(19)21-5)15(14)12-8-7-9(2)23-12/h7-8,15,18H,6H2,1-5H3/t15-/m1/s1
InChIKeyAARJIBDJVXSJTN-OAHLLOKOSA-N
XLogP2.56
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-ethyl 3-O-methyl (4S)-4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 748387
dimethyl 2,6-dimethyl-4-(5-methylsulfanylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 15040757
diethyl 2,6-dimethyl-4-(5-phenylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 988228
diethyl 2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1049211
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
ethyl (5R)-7-methyl-5-(5-methylfuran-2-yl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135923407
ethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1014397
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634
5-O-ethyl 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15270288
5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846982
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 679656) is 5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1ccc(C)o1.
What is the InChIKey of 5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is AARJIBDJVXSJTN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21NO5/c1-6-22-17(20)14-11(4)18-10(3)13(16(19)21-5)15(14)12-8-7-9(2)23-12/h7-8,15,18H,6H2,1-5H3/t15-/m1/s1.
What are the key properties of 5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 679656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).