About methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate
methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate (PubChem CID 66781975) has the molecular formula C29H41N7O6
and a molecular weight of 583.69 g/mol. Its IUPAC name is methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate.
Molecular Properties
| Compound Name | methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate |
|---|
| PubChem CID | 66781975 |
|---|
| Molecular Formula | C29H41N7O6 |
|---|
| Molecular Weight | 583.69 g/mol |
|---|
| Exact Mass | 583.31 |
|---|
| IUPAC Name | methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate |
|---|
| SMILES | CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CN3CCC(O)CC3)c2n1 |
|---|
| InChI | InChI=1S/C29H41N7O6/c1-3-4-16-42-28-32-26(30)25-27(33-28)36(29(40)31-25)13-5-12-35(23(38)19-34-14-10-22(37)11-15-34)18-21-8-6-20(7-9-21)17-24(39)41-2/h6-9,22,37H,3-5,10-19H2,1-2H3,(H,31,40)(H2,30,32,33) |
|---|
| InChIKey | GQRRUANGUQPOOX-UHFFFAOYSA-N |
|---|
| XLogP | 1.47 |
|---|
| TPSA | 168.90 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 583.69 |
| LogP ≤ 5 | 1.47 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]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 methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate (CID 66781975) is methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CN3CCC(O)CC3)c2n1.
What is the InChIKey of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate?
The InChIKey is GQRRUANGUQPOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O6/c1-3-4-16-42-28-32-26(30)25-27(33-28)36(29(40)31-25)13-5-12-35(23(38)19-34-14-10-22(37)11-15-34)18-21-8-6-20(7-9-21)17-24(39)41-2/h6-9,22,37H,3-5,10-19H2,1-2H3,(H,31,40)(H2,30,32,33).
What are the key properties of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate?
methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate has a molecular weight of 583.69 g/mol, XLogP of 1.47, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 66781975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).