diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate

C25H33N3O6 — CID 12529081

IUPACdiethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(CCN2CCCC2)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H33N3O6/c1-5-33-24(29)21-17(3)27(15-14-26-12-7-8-13-26)18(4)22(25(30)34-6-2)23(21)19-10-9-11-20(16-19)28(31)32/h9-11,16,23H,5-8,12-15H2,1-4H3
InChIKeyVLYVQIWESSUWLX-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.76
Rot. Bonds9

About diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 12529081) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID12529081
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Namediethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(CCN2CCCC2)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H33N3O6/c1-5-33-24(29)21-17(3)27(15-14-26-12-7-8-13-26)18(4)22(25(30)34-6-2)23(21)19-10-9-11-20(16-19)28(31)32/h9-11,16,23H,5-8,12-15H2,1-4H3
InChIKeyVLYVQIWESSUWLX-UHFFFAOYSA-N
XLogP3.76
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.76
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

3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
diethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 70100048
(4R)-1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602969
1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602968
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 66572175
sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid
CID 23666616
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-[(E)-1-propanoyloxyprop-1-enyl]-4H-pyridine-3,5-dicarboxylate
CID 21437219
ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3095890
(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid
CID 15004130
ethyl (6R)-3-methyl-4-(morpholin-4-ylmethyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7354124

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate (CID 12529081) is diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(CCN2CCCC2)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is VLYVQIWESSUWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-5-33-24(29)21-17(3)27(15-14-26-12-7-8-13-26)18(4)22(25(30)34-6-2)23(21)19-10-9-11-20(16-19)28(31)32/h9-11,16,23H,5-8,12-15H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 471.55 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 12529081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).