About [2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 67593557) has the molecular formula C36H31F3N2O2
and a molecular weight of 580.65 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.
Molecular Properties
| Compound Name | [2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate |
|---|
| PubChem CID | 67593557 |
|---|
| Molecular Formula | C36H31F3N2O2 |
|---|
| Molecular Weight | 580.65 g/mol |
|---|
| Exact Mass | 580.23 |
|---|
| IUPAC Name | [2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate |
|---|
| SMILES | CN(C)c1ccc(CN2CCc3cc(OC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3C2)c2ccccc12 |
|---|
| InChI | InChI=1S/C36H31F3N2O2/c1-40(2)34-18-14-27(31-8-3-5-9-32(31)34)23-41-20-19-25-21-29(17-13-26(25)22-41)43-35(42)33-10-6-4-7-30(33)24-11-15-28(16-12-24)36(37,38)39/h3-18,21H,19-20,22-23H2,1-2H3 |
|---|
| InChIKey | MMKSSOAMODRAHF-UHFFFAOYSA-N |
|---|
| XLogP | 8.37 |
|---|
| TPSA | 32.78 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 580.65 |
| LogP ≤ 5 | 8.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze [2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate 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-[[4-(dimethylamino)naphthalen-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 67593557) is [2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is CN(C)c1ccc(CN2CCc3cc(OC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3C2)c2ccccc12.
What is the InChIKey of [2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is MMKSSOAMODRAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N2O2/c1-40(2)34-18-14-27(31-8-3-5-9-32(31)34)23-41-20-19-25-21-29(17-13-26(25)22-41)43-35(42)33-10-6-4-7-30(33)24-11-15-28(16-12-24)36(37,38)39/h3-18,21H,19-20,22-23H2,1-2H3.
What are the key properties of [2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 580.65 g/mol, XLogP of 8.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 67593557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).