About cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate (PubChem CID 68892834) has the molecular formula C27H30N4O6
and a molecular weight of 506.56 g/mol. Its IUPAC name is cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate.
Molecular Properties
| Compound Name | cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate |
|---|
| PubChem CID | 68892834 |
|---|
| Molecular Formula | C27H30N4O6 |
|---|
| Molecular Weight | 506.56 g/mol |
|---|
| Exact Mass | 506.22 |
|---|
| IUPAC Name | cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate |
|---|
| SMILES | CCn1nc(-c2ccccc2)c(C(=O)OCOC(=O)OC2CCCCC2)c(Nc2cnccc2C)c1=O |
|---|
| InChI | InChI=1S/C27H30N4O6/c1-3-31-25(32)24(29-21-16-28-15-14-18(21)2)22(23(30-31)19-10-6-4-7-11-19)26(33)35-17-36-27(34)37-20-12-8-5-9-13-20/h4,6-7,10-11,14-16,20,29H,3,5,8-9,12-13,17H2,1-2H3 |
|---|
| InChIKey | SVINEOXRWZEKBM-UHFFFAOYSA-N |
|---|
| XLogP | 4.98 |
|---|
| TPSA | 121.64 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 506.56 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Analyze cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate 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 cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate?
The IUPAC name of cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate (CID 68892834) is cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate.
What is the SMILES notation for cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate?
The canonical SMILES for cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate is CCn1nc(-c2ccccc2)c(C(=O)OCOC(=O)OC2CCCCC2)c(Nc2cnccc2C)c1=O.
What is the InChIKey of cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate?
The InChIKey is SVINEOXRWZEKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-3-31-25(32)24(29-21-16-28-15-14-18(21)2)22(23(30-31)19-10-6-4-7-11-19)26(33)35-17-36-27(34)37-20-12-8-5-9-13-20/h4,6-7,10-11,14-16,20,29H,3,5,8-9,12-13,17H2,1-2H3.
What are the key properties of cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate?
cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate has a molecular weight of 506.56 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate is sourced from PubChem (CID 68892834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).