About carbon dioxide;2-[4-[4-[2-(1,5-dimethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
carbon dioxide;2-[4-[4-[2-(1,5-dimethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone (PubChem CID 159874509) has the molecular formula C34H35N3O5
and a molecular weight of 565.67 g/mol. Its IUPAC name is carbon dioxide;2-[4-[4-[2-(1,5-dimethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone.
Molecular Properties
| Compound Name | carbon dioxide;2-[4-[4-[2-(1,5-dimethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone |
|---|
| PubChem CID | 159874509 |
|---|
| Molecular Formula | C34H35N3O5 |
|---|
| Molecular Weight | 565.67 g/mol |
|---|
| Exact Mass | 565.26 |
|---|
| IUPAC Name | carbon dioxide;2-[4-[4-[2-(1,5-dimethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone |
|---|
| SMILES | Cc1cc(C(=O)Cc2ccc(Nc3ccc(CC(=O)c4ccc(N5CCC(O)CC5)cc4)cc3)cc2)cn1C.O=C=O |
|---|
| InChI | InChI=1S/C33H35N3O3.CO2/c1-23-19-27(22-35(23)2)33(39)21-25-5-11-29(12-6-25)34-28-9-3-24(4-10-28)20-32(38)26-7-13-30(14-8-26)36-17-15-31(37)16-18-36;2-1-3/h3-14,19,22,31,34,37H,15-18,20-21H2,1-2H3; |
|---|
| InChIKey | NSSRCVQTCXLWHU-UHFFFAOYSA-N |
|---|
| XLogP | 5.31 |
|---|
| TPSA | 108.71 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 565.67 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze carbon dioxide;2-[4-[4-[2-(1,5-dimethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone 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 carbon dioxide;2-[4-[4-[2-(1,5-dimethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone?
The IUPAC name of carbon dioxide;2-[4-[4-[2-(1,5-dimethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone (CID 159874509) is carbon dioxide;2-[4-[4-[2-(1,5-dimethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone.
What is the SMILES notation for carbon dioxide;2-[4-[4-[2-(1,5-dimethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone?
The canonical SMILES for carbon dioxide;2-[4-[4-[2-(1,5-dimethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone is Cc1cc(C(=O)Cc2ccc(Nc3ccc(CC(=O)c4ccc(N5CCC(O)CC5)cc4)cc3)cc2)cn1C.O=C=O.
What is the InChIKey of carbon dioxide;2-[4-[4-[2-(1,5-dimethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone?
The InChIKey is NSSRCVQTCXLWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3.CO2/c1-23-19-27(22-35(23)2)33(39)21-25-5-11-29(12-6-25)34-28-9-3-24(4-10-28)20-32(38)26-7-13-30(14-8-26)36-17-15-31(37)16-18-36;2-1-3/h3-14,19,22,31,34,37H,15-18,20-21H2,1-2H3;.
What are the key properties of carbon dioxide;2-[4-[4-[2-(1,5-dimethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone?
carbon dioxide;2-[4-[4-[2-(1,5-dimethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone has a molecular weight of 565.67 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-[4-[4-[2-(1,5-dimethylpyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 159874509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).