About 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate
2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate (PubChem CID 158633451) has the molecular formula C29H40N4O6
and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate.
Molecular Properties
| Compound Name | 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate |
|---|
| PubChem CID | 158633451 |
|---|
| Molecular Formula | C29H40N4O6 |
|---|
| Molecular Weight | 540.66 g/mol |
|---|
| Exact Mass | 540.29 |
|---|
| IUPAC Name | 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate |
|---|
| SMILES | C.COC(=O)CCCCC(C)=O.COC(=O)CCCCc1ccc2cccnc2n1.Nc1ncccc1C=O |
|---|
| InChI | InChI=1S/C14H16N2O2.C8H14O3.C6H6N2O.CH4/c1-18-13(17)7-3-2-6-12-9-8-11-5-4-10-15-14(11)16-12;1-7(9)5-3-4-6-8(10)11-2;7-6-5(4-9)2-1-3-8-6;/h4-5,8-10H,2-3,6-7H2,1H3;3-6H2,1-2H3;1-4H,(H2,7,8);1H4 |
|---|
| InChIKey | HZLZAVSNVBROGM-UHFFFAOYSA-N |
|---|
| XLogP | 4.94 |
|---|
| TPSA | 151.43 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 540.66 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate 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 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate?
The IUPAC name of 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate (CID 158633451) is 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate.
What is the SMILES notation for 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate?
The canonical SMILES for 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate is C.COC(=O)CCCCC(C)=O.COC(=O)CCCCc1ccc2cccnc2n1.Nc1ncccc1C=O.
What is the InChIKey of 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate?
The InChIKey is HZLZAVSNVBROGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.C8H14O3.C6H6N2O.CH4/c1-18-13(17)7-3-2-6-12-9-8-11-5-4-10-15-14(11)16-12;1-7(9)5-3-4-6-8(10)11-2;7-6-5(4-9)2-1-3-8-6;/h4-5,8-10H,2-3,6-7H2,1H3;3-6H2,1-2H3;1-4H,(H2,7,8);1H4.
What are the key properties of 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate?
2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate has a molecular weight of 540.66 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate is sourced from PubChem (CID 158633451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).