dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C17H15N3O6 — CID 88690506

IUPACdimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C=O)=C(C(=O)OC)C1c1cccc2nonc12
InChIInChI=1S/C17H15N3O6/c1-8-12(16(22)24-2)13(14(17(23)25-3)11(7-21)18-8)9-5-4-6-10-15(9)20-26-19-10/h4-7,13,18H,1-3H3
InChIKeyVASXRQBDLCXSNQ-UHFFFAOYSA-N
MW357.32 g/mol
LogP0.98
Rot. Bonds4

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

dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88690506) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88690506
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Namedimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C=O)=C(C(=O)OC)C1c1cccc2nonc12
InChIInChI=1S/C17H15N3O6/c1-8-12(16(22)24-2)13(14(17(23)25-3)11(7-21)18-8)9-5-4-6-10-15(9)20-26-19-10/h4-7,13,18H,1-3H3
InChIKeyVASXRQBDLCXSNQ-UHFFFAOYSA-N
XLogP0.98
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70470963
diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70470918
4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid
CID 67910907
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
dimethyl 2,6-dimethyl-4-(3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11792784
dimethyl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896949
pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 134105925
4-(2,1,3-benzoxadiazol-4-yl)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid
CID 67905307
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
4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 166518587
diethyl 2-formyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13469467
dimethyl 4-(2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4232319

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 88690506) is dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C=O)=C(C(=O)OC)C1c1cccc2nonc12.
What is the InChIKey of dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VASXRQBDLCXSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-8-12(16(22)24-2)13(14(17(23)25-3)11(7-21)18-8)9-5-4-6-10-15(9)20-26-19-10/h4-7,13,18H,1-3H3.
What are the key properties of dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 357.32 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88690506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).