About 6-chloro-N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
6-chloro-N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 122437409) has the molecular formula C29H31ClN4O5
and a molecular weight of 551.04 g/mol. Its IUPAC name is 6-chloro-N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 6-chloro-N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide |
|---|
| PubChem CID | 122437409 |
|---|
| Molecular Formula | C29H31ClN4O5 |
|---|
| Molecular Weight | 551.04 g/mol |
|---|
| Exact Mass | 550.20 |
|---|
| IUPAC Name | 6-chloro-N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide |
|---|
| SMILES | COc1cccc(CCN(C(=O)c2ccc(Cl)nc2)C(C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)c1 |
|---|
| InChI | InChI=1S/C29H31ClN4O5/c1-39-25-9-5-6-20(18-25)16-17-33(29(36)22-12-15-26(30)31-19-22)27(21-10-13-24(14-11-21)34(37)38)28(35)32-23-7-3-2-4-8-23/h5-6,9-15,18-19,23,27H,2-4,7-8,16-17H2,1H3,(H,32,35) |
|---|
| InChIKey | SSPNVZHMGUOANZ-UHFFFAOYSA-N |
|---|
| XLogP | 5.53 |
|---|
| TPSA | 114.67 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 551.04 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 6-chloro-N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-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 6-chloro-N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide (CID 122437409) is 6-chloro-N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide is COc1cccc(CCN(C(=O)c2ccc(Cl)nc2)C(C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 6-chloro-N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is SSPNVZHMGUOANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O5/c1-39-25-9-5-6-20(18-25)16-17-33(29(36)22-12-15-26(30)31-19-22)27(21-10-13-24(14-11-21)34(37)38)28(35)32-23-7-3-2-4-8-23/h5-6,9-15,18-19,23,27H,2-4,7-8,16-17H2,1H3,(H,32,35).
What are the key properties of 6-chloro-N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide?
6-chloro-N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 551.04 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 122437409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).