About 5-O-benzyl 3-O-(2-cyanoethyl) 2-ethyl-6-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
5-O-benzyl 3-O-(2-cyanoethyl) 2-ethyl-6-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 18360794) has the molecular formula C27H27N3O7
and a molecular weight of 505.53 g/mol. Its IUPAC name is 5-O-benzyl 3-O-(2-cyanoethyl) 2-ethyl-6-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
Molecular Properties
| Compound Name | 5-O-benzyl 3-O-(2-cyanoethyl) 2-ethyl-6-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate |
|---|
| PubChem CID | 18360794 |
|---|
| Molecular Formula | C27H27N3O7 |
|---|
| Molecular Weight | 505.53 g/mol |
|---|
| Exact Mass | 505.18 |
|---|
| IUPAC Name | 5-O-benzyl 3-O-(2-cyanoethyl) 2-ethyl-6-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate |
|---|
| SMILES | CCC1=C(C(=O)OCCC#N)CC(C(=O)OCc2ccccc2)=C(COC)N1c1ccc([N+](=O)[O-])cc1 |
|---|
| InChI | InChI=1S/C27H27N3O7/c1-3-24-22(26(31)36-15-7-14-28)16-23(27(32)37-17-19-8-5-4-6-9-19)25(18-35-2)29(24)20-10-12-21(13-11-20)30(33)34/h4-6,8-13H,3,7,15-18H2,1-2H3 |
|---|
| InChIKey | AVXFSXAVIMMQJM-UHFFFAOYSA-N |
|---|
| XLogP | 4.57 |
|---|
| TPSA | 132.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 505.53 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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-benzyl 3-O-(2-cyanoethyl) 2-ethyl-6-(methoxymethyl)-1-(4-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
Frequently Asked Questions
What is the IUPAC name of 5-O-benzyl 3-O-(2-cyanoethyl) 2-ethyl-6-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-(2-cyanoethyl) 2-ethyl-6-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 18360794) is 5-O-benzyl 3-O-(2-cyanoethyl) 2-ethyl-6-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-(2-cyanoethyl) 2-ethyl-6-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-(2-cyanoethyl) 2-ethyl-6-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CCC1=C(C(=O)OCCC#N)CC(C(=O)OCc2ccccc2)=C(COC)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-O-benzyl 3-O-(2-cyanoethyl) 2-ethyl-6-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is AVXFSXAVIMMQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7/c1-3-24-22(26(31)36-15-7-14-28)16-23(27(32)37-17-19-8-5-4-6-9-19)25(18-35-2)29(24)20-10-12-21(13-11-20)30(33)34/h4-6,8-13H,3,7,15-18H2,1-2H3.
What are the key properties of 5-O-benzyl 3-O-(2-cyanoethyl) 2-ethyl-6-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
5-O-benzyl 3-O-(2-cyanoethyl) 2-ethyl-6-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 505.53 g/mol, XLogP of 4.57, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 3-O-(2-cyanoethyl) 2-ethyl-6-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 18360794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).