About 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid
2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid (PubChem CID 175228889) has the molecular formula C26H23Cl2N3O4
and a molecular weight of 512.39 g/mol. Its IUPAC name is 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid |
|---|
| PubChem CID | 175228889 |
|---|
| Molecular Formula | C26H23Cl2N3O4 |
|---|
| Molecular Weight | 512.39 g/mol |
|---|
| Exact Mass | 511.11 |
|---|
| IUPAC Name | 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid |
|---|
| SMILES | O=C(O)CNC(=O)c1nc(Cl)c(C2=CCN(c3ccc(Cl)cc3)CC2)cc1OCc1ccccc1 |
|---|
| InChI | InChI=1S/C26H23Cl2N3O4/c27-19-6-8-20(9-7-19)31-12-10-18(11-13-31)21-14-22(35-16-17-4-2-1-3-5-17)24(30-25(21)28)26(34)29-15-23(32)33/h1-10,14H,11-13,15-16H2,(H,29,34)(H,32,33) |
|---|
| InChIKey | MKOGBMPQCYVFNQ-UHFFFAOYSA-N |
|---|
| XLogP | 5.08 |
|---|
| TPSA | 91.76 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 512.39 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Analyze 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid 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-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid (CID 175228889) is 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1nc(Cl)c(C2=CCN(c3ccc(Cl)cc3)CC2)cc1OCc1ccccc1.
What is the InChIKey of 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid?
The InChIKey is MKOGBMPQCYVFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O4/c27-19-6-8-20(9-7-19)31-12-10-18(11-13-31)21-14-22(35-16-17-4-2-1-3-5-17)24(30-25(21)28)26(34)29-15-23(32)33/h1-10,14H,11-13,15-16H2,(H,29,34)(H,32,33).
What are the key properties of 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid?
2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid has a molecular weight of 512.39 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-5-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 175228889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).