3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C21H26N2O6 — CID 3039506

IUPAC3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H26N2O6/c1-7-28-20(24)17-13(4)22(6)14(5)18(21(25)29-12(2)3)19(17)15-9-8-10-16(11-15)23(26)27/h8-12,19H,7H2,1-6H3
InChIKeyJVEDSTHJIRQFLR-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.69
Rot. Bonds6

About 3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 3039506) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID3039506
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H26N2O6/c1-7-28-20(24)17-13(4)22(6)14(5)18(21(25)29-12(2)3)19(17)15-9-8-10-16(11-15)23(26)27/h8-12,19H,7H2,1-6H3
InChIKeyJVEDSTHJIRQFLR-UHFFFAOYSA-N
XLogP3.69
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
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

3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-ethyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;yttrium
CID 161228370
diethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 70100048
1-O-(1-chloroethyl) 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
CID 140930689
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate
CID 12529081
sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid
CID 23666616
3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
CID 142287426
1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid
CID 54307049
diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 3995516
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-[(E)-1-propanoyloxyprop-1-enyl]-4H-pyridine-3,5-dicarboxylate
CID 21437219
1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane
CID 142287425
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 3039506) is 3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is JVEDSTHJIRQFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-7-28-20(24)17-13(4)22(6)14(5)18(21(25)29-12(2)3)19(17)15-9-8-10-16(11-15)23(26)27/h8-12,19H,7H2,1-6H3.
What are the key properties of 3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 3039506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).