About 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 118881339) has the molecular formula C30H34N6O3
and a molecular weight of 526.64 g/mol. Its IUPAC name is 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one |
|---|
| PubChem CID | 118881339 |
|---|
| Molecular Formula | C30H34N6O3 |
|---|
| Molecular Weight | 526.64 g/mol |
|---|
| Exact Mass | 526.27 |
|---|
| IUPAC Name | 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one |
|---|
| SMILES | CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3cccc4ncccc34)n2)c1 |
|---|
| InChI | InChI=1S/C30H34N6O3/c1-31-19-22(37)20-39-23-8-2-7-21(17-23)30-34-27(25-9-3-11-26-24(25)10-4-13-32-26)18-28(35-30)33-14-6-16-36-15-5-12-29(36)38/h2-4,7-11,13,17-18,22,31,37H,5-6,12,14-16,19-20H2,1H3,(H,33,34,35) |
|---|
| InChIKey | KTAXQDBOLIMXQR-UHFFFAOYSA-N |
|---|
| XLogP | 3.74 |
|---|
| TPSA | 112.50 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 526.64 |
| LogP ≤ 5 | 3.74 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one 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 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 118881339) is 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3cccc4ncccc34)n2)c1.
What is the InChIKey of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is KTAXQDBOLIMXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-31-19-22(37)20-39-23-8-2-7-21(17-23)30-34-27(25-9-3-11-26-24(25)10-4-13-32-26)18-28(35-30)33-14-6-16-36-15-5-12-29(36)38/h2-4,7-11,13,17-18,22,31,37H,5-6,12,14-16,19-20H2,1H3,(H,33,34,35).
What are the key properties of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 526.64 g/mol, XLogP of 3.74, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 118881339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).