About 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 75159813) has the molecular formula C29H31N3O4S
and a molecular weight of 517.65 g/mol. Its IUPAC name is 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one |
|---|
| PubChem CID | 75159813 |
|---|
| Molecular Formula | C29H31N3O4S |
|---|
| Molecular Weight | 517.65 g/mol |
|---|
| Exact Mass | 517.20 |
|---|
| IUPAC Name | 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one |
|---|
| SMILES | COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1N1CCN(C(=O)C=Cc2ccccc2)CC1 |
|---|
| InChI | InChI=1S/C29H31N3O4S/c1-36-28-13-12-26(37(34,35)32-16-15-24-9-5-6-10-25(24)22-32)21-27(28)30-17-19-31(20-18-30)29(33)14-11-23-7-3-2-4-8-23/h2-14,21H,15-20,22H2,1H3 |
|---|
| InChIKey | SQMGBXCHBBGLDM-UHFFFAOYSA-N |
|---|
| XLogP | 3.80 |
|---|
| TPSA | 70.16 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 517.65 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-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 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 75159813) is 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1N1CCN(C(=O)C=Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is SQMGBXCHBBGLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-36-28-13-12-26(37(34,35)32-16-15-24-9-5-6-10-25(24)22-32)21-27(28)30-17-19-31(20-18-30)29(33)14-11-23-7-3-2-4-8-23/h2-14,21H,15-20,22H2,1H3.
What are the key properties of 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 517.65 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 75159813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).