About N-[(1R)-2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
N-[(1R)-2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 129449464) has the molecular formula C26H23N5O4
and a molecular weight of 469.50 g/mol. Its IUPAC name is N-[(1R)-2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.
Molecular Properties
| Compound Name | N-[(1R)-2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide |
|---|
| PubChem CID | 129449464 |
|---|
| Molecular Formula | C26H23N5O4 |
|---|
| Molecular Weight | 469.50 g/mol |
|---|
| Exact Mass | 469.18 |
|---|
| IUPAC Name | N-[(1R)-2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide |
|---|
| SMILES | COc1ccc(C(C)=NNC(=O)[C@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1 |
|---|
| InChI | InChI=1S/C26H23N5O4/c1-16(17-12-14-19(35-2)15-13-17)28-31-26(34)23(27-24(32)18-8-4-3-5-9-18)22-20-10-6-7-11-21(20)25(33)30-29-22/h3-15,23H,1-2H3,(H,27,32)(H,30,33)(H,31,34)/t23-/m1/s1 |
|---|
| InChIKey | LVNJBHOTPDACFN-HSZRJFAPSA-N |
|---|
| XLogP | 2.94 |
|---|
| TPSA | 125.54 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 469.50 |
| LogP ≤ 5 | 2.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze N-[(1R)-2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide 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 N-[(1R)-2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The IUPAC name of N-[(1R)-2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 129449464) is N-[(1R)-2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.
What is the SMILES notation for N-[(1R)-2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The canonical SMILES for N-[(1R)-2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is COc1ccc(C(C)=NNC(=O)[C@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of N-[(1R)-2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The InChIKey is LVNJBHOTPDACFN-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H23N5O4/c1-16(17-12-14-19(35-2)15-13-17)28-31-26(34)23(27-24(32)18-8-4-3-5-9-18)22-20-10-6-7-11-21(20)25(33)30-29-22/h3-15,23H,1-2H3,(H,27,32)(H,30,33)(H,31,34)/t23-/m1/s1.
What are the key properties of N-[(1R)-2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
N-[(1R)-2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 469.50 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 129449464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).