dimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C25H31N3O7 — CID 141304708

IUPACdimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCCCN1C=C(CN2C(C)=C(C(=O)OC)C(c3cccc([N+](=O)[O-])c3)C(C(=O)OC)=C2C)OC1
InChIInChI=1S/C25H31N3O7/c1-6-7-11-26-13-20(35-15-26)14-27-16(2)21(24(29)33-4)23(22(17(27)3)25(30)34-5)18-9-8-10-19(12-18)28(31)32/h8-10,12-13,23H,6-7,11,14-15H2,1-5H3
InChIKeyVQPCWGQMJLXTMS-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.82
Rot. Bonds9

About dimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 141304708) has the molecular formula C25H31N3O7 and a molecular weight of 485.54 g/mol. Its IUPAC name is dimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID141304708
Molecular FormulaC25H31N3O7
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Namedimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCCCN1C=C(CN2C(C)=C(C(=O)OC)C(c3cccc([N+](=O)[O-])c3)C(C(=O)OC)=C2C)OC1
InChIInChI=1S/C25H31N3O7/c1-6-7-11-26-13-20(35-15-26)14-27-16(2)21(24(29)33-4)23(22(17(27)3)25(30)34-5)18-9-8-10-19(12-18)28(31)32/h8-10,12-13,23H,6-7,11,14-15H2,1-5H3
InChIKeyVQPCWGQMJLXTMS-UHFFFAOYSA-N
XLogP3.82
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate
CID 12529081
5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 54430113
5-O-(butoxymethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70301821
1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid
CID 54307049
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 748134
1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 67944176
methyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3953927
(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid
CID 15004130
ethyl (4S)-1-[(5-methoxycarbonylfuran-2-yl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93331639

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 141304708) is dimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CCCCN1C=C(CN2C(C)=C(C(=O)OC)C(c3cccc([N+](=O)[O-])c3)C(C(=O)OC)=C2C)OC1.
What is the InChIKey of dimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is VQPCWGQMJLXTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O7/c1-6-7-11-26-13-20(35-15-26)14-27-16(2)21(24(29)33-4)23(22(17(27)3)25(30)34-5)18-9-8-10-19(12-18)28(31)32/h8-10,12-13,23H,6-7,11,14-15H2,1-5H3.
What are the key properties of dimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 485.54 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 141304708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).