methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C18H19N3O7 — CID 67707781

IUPACmethyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)CC(=O)ON)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O7/c1-9-15(13(22)8-14(23)28-19)17(16(10(2)20-9)18(24)27-3)11-5-4-6-12(7-11)21(25)26/h4-7,17,20H,8,19H2,1-3H3
InChIKeyNSDRASJDEFEYTQ-UHFFFAOYSA-N
MW389.36 g/mol
LogP1.38
Rot. Bonds6

About methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 67707781) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID67707781
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Namemethyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)CC(=O)ON)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O7/c1-9-15(13(22)8-14(23)28-19)17(16(10(2)20-9)18(24)27-3)11-5-4-6-12(7-11)21(25)26/h4-7,17,20H,8,19H2,1-3H3
InChIKeyNSDRASJDEFEYTQ-UHFFFAOYSA-N
XLogP1.38
TPSA150.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2,6-dimethyl-5-[2-(methylsulfamoyl)acetyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70045214
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
dimethyl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896949
5-O-[(4-methoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887809
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896950
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
5-O-(butoxymethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70301821
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(sulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19823388

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 67707781) is methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)CC(=O)ON)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is NSDRASJDEFEYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7/c1-9-15(13(22)8-14(23)28-19)17(16(10(2)20-9)18(24)27-3)11-5-4-6-12(7-11)21(25)26/h4-7,17,20H,8,19H2,1-3H3.
What are the key properties of methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 389.36 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 67707781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).