About [1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-phenylpropanoate
[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-phenylpropanoate (PubChem CID 20600690) has the molecular formula C36H45N3O4
and a molecular weight of 583.77 g/mol. Its IUPAC name is [1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-phenylpropanoate.
Molecular Properties
| Compound Name | [1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-phenylpropanoate |
|---|
| PubChem CID | 20600690 |
|---|
| Molecular Formula | C36H45N3O4 |
|---|
| Molecular Weight | 583.77 g/mol |
|---|
| Exact Mass | 583.34 |
|---|
| IUPAC Name | [1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-phenylpropanoate |
|---|
| SMILES | CC(C(=O)Oc1ccc2c(c1)CCN(C(=O)C(C)c1ccccc1)C2C(=O)NCCN(C(C)C)C(C)C)c1ccccc1 |
|---|
| InChI | InChI=1S/C36H45N3O4/c1-24(2)38(25(3)4)22-20-37-34(40)33-32-18-17-31(43-36(42)27(6)29-15-11-8-12-16-29)23-30(32)19-21-39(33)35(41)26(5)28-13-9-7-10-14-28/h7-18,23-27,33H,19-22H2,1-6H3,(H,37,40) |
|---|
| InChIKey | SPJWLLMRHXSCGU-UHFFFAOYSA-N |
|---|
| XLogP | 5.86 |
|---|
| TPSA | 78.95 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 583.77 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze [1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-phenylpropanoate 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-[di(propan-2-yl)amino]ethylcarbamoyl]-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-phenylpropanoate?
The IUPAC name of [1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-phenylpropanoate (CID 20600690) is [1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-phenylpropanoate.
What is the SMILES notation for [1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-phenylpropanoate?
The canonical SMILES for [1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-phenylpropanoate is CC(C(=O)Oc1ccc2c(c1)CCN(C(=O)C(C)c1ccccc1)C2C(=O)NCCN(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of [1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-phenylpropanoate?
The InChIKey is SPJWLLMRHXSCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O4/c1-24(2)38(25(3)4)22-20-37-34(40)33-32-18-17-31(43-36(42)27(6)29-15-11-8-12-16-29)23-30(32)19-21-39(33)35(41)26(5)28-13-9-7-10-14-28/h7-18,23-27,33H,19-22H2,1-6H3,(H,37,40).
What are the key properties of [1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-phenylpropanoate?
[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-phenylpropanoate has a molecular weight of 583.77 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-phenylpropanoate is sourced from PubChem (CID 20600690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).