5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C26H27N3O8 — CID 54327138

IUPAC5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCOc2ccc(NC(C)=O)cc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H27N3O8/c1-15-22(25(31)35-4)24(20-7-5-6-8-21(20)29(33)34)23(16(2)27-15)26(32)37-14-13-36-19-11-9-18(10-12-19)28-17(3)30/h5-12,22,24H,13-14H2,1-4H3,(H,28,30)
InChIKeySVTHCYQRXALVKY-UHFFFAOYSA-N
MW509.52 g/mol
LogP3.80
Rot. Bonds9

About 5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54327138) has the molecular formula C26H27N3O8 and a molecular weight of 509.52 g/mol. Its IUPAC name is 5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54327138
Molecular FormulaC26H27N3O8
Molecular Weight509.52 g/mol
Exact Mass509.18
IUPAC Name5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCOc2ccc(NC(C)=O)cc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H27N3O8/c1-15-22(25(31)35-4)24(20-7-5-6-8-21(20)29(33)34)23(16(2)27-15)26(32)37-14-13-36-19-11-9-18(10-12-19)28-17(3)30/h5-12,22,24H,13-14H2,1-4H3,(H,28,30)
InChIKeySVTHCYQRXALVKY-UHFFFAOYSA-N
XLogP3.80
TPSA146.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-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

5-O-methyl 3-O-(113C)methyl 2-methyl-6-(113C)methyl-4-(2-nitrophenyl)-(2,3,4,5,6-13C5)3,4-dihydropyridine-3,5-dicarboxylate
CID 123354601
5-O-[3-[4-(2-methoxyethyl)phenoxy]propyl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54261602
dimethyl (4R)-4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7067578
dimethyl 4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54214199
3-O-ethyl 5-O-methyl 6-(methoxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937132
5-O-(2-bromoethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54282572
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 4-(2-chloro-6-nitrophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54402367
2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
CID 54570787
5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
CID 57190585
5-O-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266
5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57324146

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54327138) is 5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OCCOc2ccc(NC(C)=O)cc2)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SVTHCYQRXALVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O8/c1-15-22(25(31)35-4)24(20-7-5-6-8-21(20)29(33)34)23(16(2)27-15)26(32)37-14-13-36-19-11-9-18(10-12-19)28-17(3)30/h5-12,22,24H,13-14H2,1-4H3,(H,28,30).
What are the key properties of 5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 509.52 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54327138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).