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

C19H21N3O7 — CID 70470963

IUPACdimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C(OC)OC)=C(C(=O)OC)C1c1cccc2nonc12
InChIInChI=1S/C19H21N3O7/c1-9-12(17(23)25-2)13(10-7-6-8-11-15(10)22-29-21-11)14(18(24)26-3)16(20-9)19(27-4)28-5/h6-8,13,19-20H,1-5H3
InChIKeyYYUBDIPXWYHWCI-UHFFFAOYSA-N
MW403.39 g/mol
LogP1.40
Rot. Bonds6

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

dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70470963) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70470963
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC Namedimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C(OC)OC)=C(C(=O)OC)C1c1cccc2nonc12
InChIInChI=1S/C19H21N3O7/c1-9-12(17(23)25-2)13(10-7-6-8-11-15(10)22-29-21-11)14(18(24)26-3)16(20-9)19(27-4)28-5/h6-8,13,19-20H,1-5H3
InChIKeyYYUBDIPXWYHWCI-UHFFFAOYSA-N
XLogP1.40
TPSA122.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88690506
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
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
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 21274383
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-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896950
diethyl 2-(dimethoxymethyl)-6-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70489995
pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 134105925
4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 154124082
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70470963) is dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C(OC)OC)=C(C(=O)OC)C1c1cccc2nonc12.
What is the InChIKey of dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YYUBDIPXWYHWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7/c1-9-12(17(23)25-2)13(10-7-6-8-11-15(10)22-29-21-11)14(18(24)26-3)16(20-9)19(27-4)28-5/h6-8,13,19-20H,1-5H3.
What are the key properties of dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 403.39 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70470963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).