About N-[1-[7-[bis[(4-methoxyphenyl)methyl]amino]heptyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
N-[1-[7-[bis[(4-methoxyphenyl)methyl]amino]heptyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide (PubChem CID 50997772) has the molecular formula C31H47N3O6
and a molecular weight of 557.73 g/mol. Its IUPAC name is N-[1-[7-[bis[(4-methoxyphenyl)methyl]amino]heptyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide.
Molecular Properties
| Compound Name | N-[1-[7-[bis[(4-methoxyphenyl)methyl]amino]heptyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide |
|---|
| PubChem CID | 50997772 |
|---|
| Molecular Formula | C31H47N3O6 |
|---|
| Molecular Weight | 557.73 g/mol |
|---|
| Exact Mass | 557.35 |
|---|
| IUPAC Name | N-[1-[7-[bis[(4-methoxyphenyl)methyl]amino]heptyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide |
|---|
| SMILES | COc1ccc(CN(CCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)Cc2ccc(OC)cc2)cc1 |
|---|
| InChI | InChI=1S/C31H47N3O6/c1-23(36)32-28-21-34(29(22-35)31(38)30(28)37)18-8-6-4-5-7-17-33(19-24-9-13-26(39-2)14-10-24)20-25-11-15-27(40-3)16-12-25/h9-16,28-31,35,37-38H,4-8,17-22H2,1-3H3,(H,32,36) |
|---|
| InChIKey | QHCGHNWEWZHENG-UHFFFAOYSA-N |
|---|
| XLogP | 2.56 |
|---|
| TPSA | 114.73 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 557.73 |
| LogP ≤ 5 | 2.56 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze N-[1-[7-[bis[(4-methoxyphenyl)methyl]amino]heptyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide 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 N-[1-[7-[bis[(4-methoxyphenyl)methyl]amino]heptyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide?
The IUPAC name of N-[1-[7-[bis[(4-methoxyphenyl)methyl]amino]heptyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide (CID 50997772) is N-[1-[7-[bis[(4-methoxyphenyl)methyl]amino]heptyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[7-[bis[(4-methoxyphenyl)methyl]amino]heptyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide?
The canonical SMILES for N-[1-[7-[bis[(4-methoxyphenyl)methyl]amino]heptyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide is COc1ccc(CN(CCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)Cc2ccc(OC)cc2)cc1.
What is the InChIKey of N-[1-[7-[bis[(4-methoxyphenyl)methyl]amino]heptyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide?
The InChIKey is QHCGHNWEWZHENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O6/c1-23(36)32-28-21-34(29(22-35)31(38)30(28)37)18-8-6-4-5-7-17-33(19-24-9-13-26(39-2)14-10-24)20-25-11-15-27(40-3)16-12-25/h9-16,28-31,35,37-38H,4-8,17-22H2,1-3H3,(H,32,36).
What are the key properties of N-[1-[7-[bis[(4-methoxyphenyl)methyl]amino]heptyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide?
N-[1-[7-[bis[(4-methoxyphenyl)methyl]amino]heptyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide has a molecular weight of 557.73 g/mol, XLogP of 2.56, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[bis[(4-methoxyphenyl)methyl]amino]heptyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 50997772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).