About ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate
ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate (PubChem CID 69338286) has the molecular formula C33H37N5O5
and a molecular weight of 583.69 g/mol. Its IUPAC name is ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate |
|---|
| PubChem CID | 69338286 |
|---|
| Molecular Formula | C33H37N5O5 |
|---|
| Molecular Weight | 583.69 g/mol |
|---|
| Exact Mass | 583.28 |
|---|
| IUPAC Name | ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate |
|---|
| SMILES | CCOC(=O)Cc1nn(CN(C(=O)CCN2CCN(c3ccc(OC)cc3)CC2)c2ccccc2)c(=O)c2ccccc12 |
|---|
| InChI | InChI=1S/C33H37N5O5/c1-3-43-32(40)23-30-28-11-7-8-12-29(28)33(41)38(34-30)24-37(26-9-5-4-6-10-26)31(39)17-18-35-19-21-36(22-20-35)25-13-15-27(42-2)16-14-25/h4-16H,3,17-24H2,1-2H3 |
|---|
| InChIKey | JMCSFYIPIKDJJE-UHFFFAOYSA-N |
|---|
| XLogP | 3.71 |
|---|
| TPSA | 97.21 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 583.69 |
| LogP ≤ 5 | 3.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
|---|
Analyze ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate 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 ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate (CID 69338286) is ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate is CCOC(=O)Cc1nn(CN(C(=O)CCN2CCN(c3ccc(OC)cc3)CC2)c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate?
The InChIKey is JMCSFYIPIKDJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-3-43-32(40)23-30-28-11-7-8-12-29(28)33(41)38(34-30)24-37(26-9-5-4-6-10-26)31(39)17-18-35-19-21-36(22-20-35)25-13-15-27(42-2)16-14-25/h4-16H,3,17-24H2,1-2H3.
What are the key properties of ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate?
ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate has a molecular weight of 583.69 g/mol, XLogP of 3.71, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate is sourced from PubChem (CID 69338286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).