About 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one
3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one (PubChem CID 157431706) has the molecular formula C42H46N6O3
and a molecular weight of 682.87 g/mol. Its IUPAC name is 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one.
Molecular Properties
| Compound Name | 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one |
|---|
| PubChem CID | 157431706 |
|---|
| Molecular Formula | C42H46N6O3 |
|---|
| Molecular Weight | 682.87 g/mol |
|---|
| Exact Mass | 682.36 |
|---|
| IUPAC Name | 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one |
|---|
| SMILES | CC(C)=O.CC(C)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1 |
|---|
| InChI | InChI=1S/C21H23N3O.C18H17N3O.C3H6O/c1-15(2)23-14-20(16-6-4-3-5-7-16)21(25)24-19-9-8-18-13-22-11-10-17(18)12-19;19-11-17(13-4-2-1-3-5-13)18(22)21-16-7-6-15-12-20-9-8-14(15)10-16;1-3(2)4/h3-13,15,20,23H,14H2,1-2H3,(H,24,25);1-10,12,17H,11,19H2,(H,21,22);1-2H3 |
|---|
| InChIKey | BQPRENLVIIUFHM-UHFFFAOYSA-N |
|---|
| XLogP | 7.47 |
|---|
| TPSA | 139.10 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 51 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 682.87 |
| LogP ≤ 5 | 7.47 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one 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 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one?
The IUPAC name of 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one (CID 157431706) is 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one.
What is the SMILES notation for 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one?
The canonical SMILES for 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one is CC(C)=O.CC(C)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1.
What is the InChIKey of 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one?
The InChIKey is BQPRENLVIIUFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O.C18H17N3O.C3H6O/c1-15(2)23-14-20(16-6-4-3-5-7-16)21(25)24-19-9-8-18-13-22-11-10-17(18)12-19;19-11-17(13-4-2-1-3-5-13)18(22)21-16-7-6-15-12-20-9-8-14(15)10-16;1-3(2)4/h3-13,15,20,23H,14H2,1-2H3,(H,24,25);1-10,12,17H,11,19H2,(H,21,22);1-2H3.
What are the key properties of 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one?
3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one has a molecular weight of 682.87 g/mol, XLogP of 7.47, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one is sourced from PubChem (CID 157431706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).