About N-ethyl-6-[9-[6-[ethyl(phenyl)carbamoyl]-2-pyridinyl]-1,10-phenanthrolin-2-yl]-N-phenylpyridine-2-carboxamide
N-ethyl-6-[9-[6-[ethyl(phenyl)carbamoyl]-2-pyridinyl]-1,10-phenanthrolin-2-yl]-N-phenylpyridine-2-carboxamide (PubChem CID 102360337) has the molecular formula C40H32N6O2
and a molecular weight of 628.74 g/mol. Its IUPAC name is N-ethyl-6-[9-[6-[ethyl(phenyl)carbamoyl]-2-pyridinyl]-1,10-phenanthrolin-2-yl]-N-phenylpyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-ethyl-6-[9-[6-[ethyl(phenyl)carbamoyl]-2-pyridinyl]-1,10-phenanthrolin-2-yl]-N-phenylpyridine-2-carboxamide |
|---|
| PubChem CID | 102360337 |
|---|
| Molecular Formula | C40H32N6O2 |
|---|
| Molecular Weight | 628.74 g/mol |
|---|
| Exact Mass | 628.26 |
|---|
| IUPAC Name | N-ethyl-6-[9-[6-[ethyl(phenyl)carbamoyl]-2-pyridinyl]-1,10-phenanthrolin-2-yl]-N-phenylpyridine-2-carboxamide |
|---|
| SMILES | CCN(C(=O)c1cccc(-c2ccc3ccc4ccc(-c5cccc(C(=O)N(CC)c6ccccc6)n5)nc4c3n2)n1)c1ccccc1 |
|---|
| InChI | InChI=1S/C40H32N6O2/c1-3-45(29-13-7-5-8-14-29)39(47)35-19-11-17-31(41-35)33-25-23-27-21-22-28-24-26-34(44-38(28)37(27)43-33)32-18-12-20-36(42-32)40(48)46(4-2)30-15-9-6-10-16-30/h5-26H,3-4H2,1-2H3 |
|---|
| InChIKey | ITNUNXBCHMJIBH-UHFFFAOYSA-N |
|---|
| XLogP | 8.24 |
|---|
| TPSA | 92.18 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 48 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 628.74 |
| LogP ≤ 5 | 8.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Analyze N-ethyl-6-[9-[6-[ethyl(phenyl)carbamoyl]-2-pyridinyl]-1,10-phenanthrolin-2-yl]-N-phenylpyridine-2-carboxamide 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 N-ethyl-6-[9-[6-[ethyl(phenyl)carbamoyl]-2-pyridinyl]-1,10-phenanthrolin-2-yl]-N-phenylpyridine-2-carboxamide?
The IUPAC name of N-ethyl-6-[9-[6-[ethyl(phenyl)carbamoyl]-2-pyridinyl]-1,10-phenanthrolin-2-yl]-N-phenylpyridine-2-carboxamide (CID 102360337) is N-ethyl-6-[9-[6-[ethyl(phenyl)carbamoyl]-2-pyridinyl]-1,10-phenanthrolin-2-yl]-N-phenylpyridine-2-carboxamide.
What is the SMILES notation for N-ethyl-6-[9-[6-[ethyl(phenyl)carbamoyl]-2-pyridinyl]-1,10-phenanthrolin-2-yl]-N-phenylpyridine-2-carboxamide?
The canonical SMILES for N-ethyl-6-[9-[6-[ethyl(phenyl)carbamoyl]-2-pyridinyl]-1,10-phenanthrolin-2-yl]-N-phenylpyridine-2-carboxamide is CCN(C(=O)c1cccc(-c2ccc3ccc4ccc(-c5cccc(C(=O)N(CC)c6ccccc6)n5)nc4c3n2)n1)c1ccccc1.
What is the InChIKey of N-ethyl-6-[9-[6-[ethyl(phenyl)carbamoyl]-2-pyridinyl]-1,10-phenanthrolin-2-yl]-N-phenylpyridine-2-carboxamide?
The InChIKey is ITNUNXBCHMJIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6O2/c1-3-45(29-13-7-5-8-14-29)39(47)35-19-11-17-31(41-35)33-25-23-27-21-22-28-24-26-34(44-38(28)37(27)43-33)32-18-12-20-36(42-32)40(48)46(4-2)30-15-9-6-10-16-30/h5-26H,3-4H2,1-2H3.
What are the key properties of N-ethyl-6-[9-[6-[ethyl(phenyl)carbamoyl]-2-pyridinyl]-1,10-phenanthrolin-2-yl]-N-phenylpyridine-2-carboxamide?
N-ethyl-6-[9-[6-[ethyl(phenyl)carbamoyl]-2-pyridinyl]-1,10-phenanthrolin-2-yl]-N-phenylpyridine-2-carboxamide has a molecular weight of 628.74 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[9-[6-[ethyl(phenyl)carbamoyl]-2-pyridinyl]-1,10-phenanthrolin-2-yl]-N-phenylpyridine-2-carboxamide is sourced from PubChem (CID 102360337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).