About N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide
N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide (PubChem CID 23646764) has the molecular formula C29H22ClN5O2
and a molecular weight of 507.98 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide.
Molecular Properties
| Compound Name | N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide |
|---|
| PubChem CID | 23646764 |
|---|
| Molecular Formula | C29H22ClN5O2 |
|---|
| Molecular Weight | 507.98 g/mol |
|---|
| Exact Mass | 507.15 |
|---|
| IUPAC Name | N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide |
|---|
| SMILES | Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(NC=O)c3cncn3Cc3ccc(C#N)cc3)ccc21 |
|---|
| InChI | InChI=1S/C29H22ClN5O2/c1-34-26-10-9-22(12-25(26)24(13-28(34)37)21-3-2-4-23(30)11-21)29(33-18-36)27-15-32-17-35(27)16-20-7-5-19(14-31)6-8-20/h2-13,15,17-18,29H,16H2,1H3,(H,33,36) |
|---|
| InChIKey | JHZVNQFWHURWJH-UHFFFAOYSA-N |
|---|
| XLogP | 4.81 |
|---|
| TPSA | 92.71 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 507.98 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Analyze N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide 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-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide?
The IUPAC name of N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide (CID 23646764) is N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide.
What is the SMILES notation for N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide?
The canonical SMILES for N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide is Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(NC=O)c3cncn3Cc3ccc(C#N)cc3)ccc21.
What is the InChIKey of N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide?
The InChIKey is JHZVNQFWHURWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5O2/c1-34-26-10-9-22(12-25(26)24(13-28(34)37)21-3-2-4-23(30)11-21)29(33-18-36)27-15-32-17-35(27)16-20-7-5-19(14-31)6-8-20/h2-13,15,17-18,29H,16H2,1H3,(H,33,36).
What are the key properties of N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide?
N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide has a molecular weight of 507.98 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide is sourced from PubChem (CID 23646764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).