About [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate
[3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate (PubChem CID 71600678) has the molecular formula C37H31N7O8S
and a molecular weight of 733.76 g/mol. Its IUPAC name is [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate.
Molecular Properties
| Compound Name | [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate |
|---|
| PubChem CID | 71600678 |
|---|
| Molecular Formula | C37H31N7O8S |
|---|
| Molecular Weight | 733.76 g/mol |
|---|
| Exact Mass | 733.20 |
|---|
| IUPAC Name | [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate |
|---|
| SMILES | CC(=O)Oc1cccc(-c2nc3ccccc3c(=O)n2Cc2cn(CCCCn3c(-c4cccc(OS(=O)(=O)O)c4)nc4ccccc4c3=O)nn2)c1 |
|---|
| InChI | InChI=1S/C37H31N7O8S/c1-24(45)51-28-12-8-10-25(20-28)35-39-33-17-5-3-15-31(33)37(47)44(35)23-27-22-42(41-40-27)18-6-7-19-43-34(38-32-16-4-2-14-30(32)36(43)46)26-11-9-13-29(21-26)52-53(48,49)50/h2-5,8-17,20-22H,6-7,18-19,23H2,1H3,(H,48,49,50) |
|---|
| InChIKey | KCSYWGWREQQVSM-UHFFFAOYSA-N |
|---|
| XLogP | 4.67 |
|---|
| TPSA | 190.39 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 14 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 53 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 733.76 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
|---|
Analyze [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] 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 [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate?
The IUPAC name of [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate (CID 71600678) is [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate is CC(=O)Oc1cccc(-c2nc3ccccc3c(=O)n2Cc2cn(CCCCn3c(-c4cccc(OS(=O)(=O)O)c4)nc4ccccc4c3=O)nn2)c1.
What is the InChIKey of [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate?
The InChIKey is KCSYWGWREQQVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N7O8S/c1-24(45)51-28-12-8-10-25(20-28)35-39-33-17-5-3-15-31(33)37(47)44(35)23-27-22-42(41-40-27)18-6-7-19-43-34(38-32-16-4-2-14-30(32)36(43)46)26-11-9-13-29(21-26)52-53(48,49)50/h2-5,8-17,20-22H,6-7,18-19,23H2,1H3,(H,48,49,50).
What are the key properties of [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate?
[3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate has a molecular weight of 733.76 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate is sourced from PubChem (CID 71600678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).