5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

C21H22N2O7 — CID 22898671

IUPAC5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)nc(C)c(C(=O)OCC2CCCO2)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O7/c1-12-17(20(24)28-3)19(14-6-4-7-15(10-14)23(26)27)18(13(2)22-12)21(25)30-11-16-8-5-9-29-16/h4,6-7,10,16H,5,8-9,11H2,1-3H3
InChIKeyMCVFTGVJMKQHNZ-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.40
Rot. Bonds6

About 5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate (PubChem CID 22898671) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is 5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
PubChem CID22898671
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)nc(C)c(C(=O)OCC2CCCO2)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O7/c1-12-17(20(24)28-3)19(14-6-4-7-15(10-14)23(26)27)18(13(2)22-12)21(25)30-11-16-8-5-9-29-16/h4,6-7,10,16H,5,8-9,11H2,1-3H3
InChIKeyMCVFTGVJMKQHNZ-UHFFFAOYSA-N
XLogP3.40
TPSA117.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium
CID 56626213
5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 22898678
5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-chlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 22898679
5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(2-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 22898675
3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 7309549
oxolan-2-ylmethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate
CID 5262315
methyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
CID 56639492
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17201532
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 14686765
3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 129320038
3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 10071515

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate (CID 22898671) is 5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate is COC(=O)c1c(C)nc(C)c(C(=O)OCC2CCCO2)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?
The InChIKey is MCVFTGVJMKQHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-12-17(20(24)28-3)19(14-6-4-7-15(10-14)23(26)27)18(13(2)22-12)21(25)30-11-16-8-5-9-29-16/h4,6-7,10,16H,5,8-9,11H2,1-3H3.
What are the key properties of 5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?
5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate has a molecular weight of 414.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 22898671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).