3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C19H20N2O4 — CID 88525048

IUPAC3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#Cc1cccc(C2C(C(=O)OC)=C(C)NC(N)=C2C(=O)OCC)c1
InChIInChI=1S/C19H20N2O4/c1-5-12-8-7-9-13(10-12)15-14(18(22)24-4)11(3)21-17(20)16(15)19(23)25-6-2/h1,7-10,15,21H,6,20H2,2-4H3
InChIKeyFEJACSVDWYOMNN-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.54
Rot. Bonds4

About 3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88525048) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88525048
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#Cc1cccc(C2C(C(=O)OC)=C(C)NC(N)=C2C(=O)OCC)c1
InChIInChI=1S/C19H20N2O4/c1-5-12-8-7-9-13(10-12)15-14(18(22)24-4)11(3)21-17(20)16(15)19(23)25-6-2/h1,7-10,15,21H,6,20H2,2-4H3
InChIKeyFEJACSVDWYOMNN-UHFFFAOYSA-N
XLogP1.54
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19813398
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-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634
3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19813419
5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88523533
dimethyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11645365
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-5-[[4-(4-methyl-1-oxido-6-oxo-4,5-dihydro-1H-pyridazin-1-ium-3-yl)phenyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate
CID 88502156
diethyl 4-(3-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1203062
5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169451231
5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846982
3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 163122757

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 88525048) is 3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is C#Cc1cccc(C2C(C(=O)OC)=C(C)NC(N)=C2C(=O)OCC)c1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is FEJACSVDWYOMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-5-12-8-7-9-13(10-12)15-14(18(22)24-4)11(3)21-17(20)16(15)19(23)25-6-2/h1,7-10,15,21H,6,20H2,2-4H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 340.38 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88525048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).