diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C19H21N3O6 — CID 70470918

IUPACdiethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CO)=C(C(=O)OCC)C1c1cccc2nonc12
InChIInChI=1S/C19H21N3O6/c1-4-26-18(24)14-10(3)20-13(9-23)16(19(25)27-5-2)15(14)11-7-6-8-12-17(11)22-28-21-12/h6-8,15,20,23H,4-5,9H2,1-3H3
InChIKeyNLXZUYWWJXULCK-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.56
Rot. Bonds6

About diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70470918) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70470918
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Namediethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CO)=C(C(=O)OCC)C1c1cccc2nonc12
InChIInChI=1S/C19H21N3O6/c1-4-26-18(24)14-10(3)20-13(9-23)16(19(25)27-5-2)15(14)11-7-6-8-12-17(11)22-28-21-12/h6-8,15,20,23H,4-5,9H2,1-3H3
InChIKeyNLXZUYWWJXULCK-UHFFFAOYSA-N
XLogP1.56
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

diethyl 4-(2,1,3-benzothiadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70471400
dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88690506
dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70470963
5-O-methyl 3-O-propan-2-yl 2-(2-aminoethoxymethyl)-4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4713282
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
3-O-ethyl 5-O-methyl 2-(hydroxymethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655403
pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 134105925
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
diethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647098
4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid
CID 70471153
diethyl 4-(2-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2748276
3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-quinolin-8-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10620654

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70470918) is diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(CO)=C(C(=O)OCC)C1c1cccc2nonc12.
What is the InChIKey of diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NLXZUYWWJXULCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-4-26-18(24)14-10(3)20-13(9-23)16(19(25)27-5-2)15(14)11-7-6-8-12-17(11)22-28-21-12/h6-8,15,20,23H,4-5,9H2,1-3H3.
What are the key properties of diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 387.39 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70470918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).