3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2,3,4,5-tetradeuterio-6-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C20H24N2O6 — CID 119057369

IUPAC3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2,3,4,5-tetradeuterio-6-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES[2H]c1c([2H])c([2H])c([N+](=O)[O-])c(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OCC(C)C)c1[2H]
InChIInChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3/i6D,7D,8D,9D
InChIKeyVKQFCGNPDRICFG-YKVCKAMESA-N
MW392.44 g/mol
LogP3.20
Rot. Bonds6

About 3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2,3,4,5-tetradeuterio-6-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2,3,4,5-tetradeuterio-6-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 119057369) has the molecular formula C20H24N2O6 and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2,3,4,5-tetradeuterio-6-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2,3,4,5-tetradeuterio-6-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID119057369
Molecular FormulaC20H24N2O6
Molecular Weight392.44 g/mol
Exact Mass392.19
IUPAC Name3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2,3,4,5-tetradeuterio-6-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES[2H]c1c([2H])c([2H])c([N+](=O)[O-])c(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OCC(C)C)c1[2H]
InChIInChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3/i6D,7D,8D,9D
InChIKeyVKQFCGNPDRICFG-YKVCKAMESA-N
XLogP3.20
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 173365526
2-methylpropyl 4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844329
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
methyl (4S)-5-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70466753
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 118657460
3-O-methyl 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70427595
2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 819350
3-O-ethyl 5-O-(2-methoxy-2-phenylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923824
2,6-dimethyl-5-(3-methyl-2-methylsulfanylbutoxy)carbonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 158172039

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2,3,4,5-tetradeuterio-6-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2,3,4,5-tetradeuterio-6-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 119057369) is 3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2,3,4,5-tetradeuterio-6-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2,3,4,5-tetradeuterio-6-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2,3,4,5-tetradeuterio-6-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is [2H]c1c([2H])c([2H])c([N+](=O)[O-])c(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OCC(C)C)c1[2H].
What is the InChIKey of 3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2,3,4,5-tetradeuterio-6-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VKQFCGNPDRICFG-YKVCKAMESA-N. The full InChI is InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3/i6D,7D,8D,9D.
What are the key properties of 3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2,3,4,5-tetradeuterio-6-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2,3,4,5-tetradeuterio-6-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 392.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2,3,4,5-tetradeuterio-6-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 119057369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).