About 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine
1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine (PubChem CID 10185671) has the molecular formula C28H32ClN5O2
and a molecular weight of 506.05 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine.
Molecular Properties
| Compound Name | 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine |
|---|
| PubChem CID | 10185671 |
|---|
| Molecular Formula | C28H32ClN5O2 |
|---|
| Molecular Weight | 506.05 g/mol |
|---|
| Exact Mass | 505.22 |
|---|
| IUPAC Name | 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine |
|---|
| SMILES | C#CC/N=C(/Nc1c(C)cccc1Cl)Nc1ccnc2cc(OCC3CCN(C)CC3)c(OC)cc12 |
|---|
| InChI | InChI=1S/C28H32ClN5O2/c1-5-12-31-28(33-27-19(2)7-6-8-22(27)29)32-23-9-13-30-24-17-26(25(35-4)16-21(23)24)36-18-20-10-14-34(3)15-11-20/h1,6-9,13,16-17,20H,10-12,14-15,18H2,2-4H3,(H2,30,31,32,33) |
|---|
| InChIKey | JMKAYWWPKUBSPV-UHFFFAOYSA-N |
|---|
| XLogP | 5.44 |
|---|
| TPSA | 71.01 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 506.05 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine 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 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine (CID 10185671) is 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine is C#CC/N=C(/Nc1c(C)cccc1Cl)Nc1ccnc2cc(OCC3CCN(C)CC3)c(OC)cc12.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine?
The InChIKey is JMKAYWWPKUBSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O2/c1-5-12-31-28(33-27-19(2)7-6-8-22(27)29)32-23-9-13-30-24-17-26(25(35-4)16-21(23)24)36-18-20-10-14-34(3)15-11-20/h1,6-9,13,16-17,20H,10-12,14-15,18H2,2-4H3,(H2,30,31,32,33).
What are the key properties of 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine?
1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine has a molecular weight of 506.05 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine is sourced from PubChem (CID 10185671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).