3-O,5-O-diethyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate

C22H27NO6 — CID 102233885

IUPAC3-O,5-O-diethyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(C)=C(C(=O)OCC)C1C(=O)OC
InChIInChI=1S/C22H27NO6/c1-7-28-21(25)17-14(4)23(16-11-9-13(3)10-12-16)15(5)18(22(26)29-8-2)19(17)20(24)27-6/h9-12,19H,7-8H2,1-6H3
InChIKeyYOEDQISFCWLGHA-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.28
Rot. Bonds6

About 3-O,5-O-diethyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate

3-O,5-O-diethyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate (PubChem CID 102233885) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-O,5-O-diethyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name3-O,5-O-diethyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate
PubChem CID102233885
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name3-O,5-O-diethyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(C)=C(C(=O)OCC)C1C(=O)OC
InChIInChI=1S/C22H27NO6/c1-7-28-21(25)17-14(4)23(16-11-9-13(3)10-12-16)15(5)18(22(26)29-8-2)19(17)20(24)27-6/h9-12,19H,7-8H2,1-6H3
InChIKeyYOEDQISFCWLGHA-UHFFFAOYSA-N
XLogP3.28
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

3,5-Diethyl 4-[4-(dimethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1116133
diethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10836492
Diallyl 4-(4-(dimethylamino)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2891565
3,5-Dimethyl 4-[4-(dimethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 646414
Ethyl 4-[4-(diethylamino)phenyl]-5-(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropy ridine-3-carboxylate
CID 1129001
2-[3-(Ethoxycarbonyl)-2-methyl-5-oxo-1-phenyl-2-pyrrolin-4-yl]acetic acid
CID 654356
Ammonium, (p-(1,4-dihydro-3,5-diethoxycarbonyl-2,6-dimethyl-4-pyridyl)phenyl)trimethyl-, iodide
CID 48484
3-O,5-O-dimethyl 4-O-[1-(4-methylanilino)-1-oxopropan-2-yl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3991320
Tetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate
CID 12600470
diethyl 2,6-dimethyl-1,4-diphenyl-4H-pyridine-3,5-dicarboxylate
CID 1127137
Ethyl 2,4-dimethyl-6-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 11617031
dimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate
CID 11482801

Frequently Asked Questions

What is the IUPAC name of 3-O,5-O-diethyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate?
The IUPAC name of 3-O,5-O-diethyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate (CID 102233885) is 3-O,5-O-diethyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 3-O,5-O-diethyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate?
The canonical SMILES for 3-O,5-O-diethyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate is CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(C)=C(C(=O)OCC)C1C(=O)OC.
What is the InChIKey of 3-O,5-O-diethyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate?
The InChIKey is YOEDQISFCWLGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-7-28-21(25)17-14(4)23(16-11-9-13(3)10-12-16)15(5)18(22(26)29-8-2)19(17)20(24)27-6/h9-12,19H,7-8H2,1-6H3.
What are the key properties of 3-O,5-O-diethyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate?
3-O,5-O-diethyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,5-O-diethyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 102233885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).