About methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate
methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate (PubChem CID 154684142) has the molecular formula C32H37N3O5
and a molecular weight of 543.66 g/mol. Its IUPAC name is methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate |
|---|
| PubChem CID | 154684142 |
|---|
| Molecular Formula | C32H37N3O5 |
|---|
| Molecular Weight | 543.66 g/mol |
|---|
| Exact Mass | 543.27 |
|---|
| IUPAC Name | methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate |
|---|
| SMILES | COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc5c(cnn5C)c4)(CC2)OC3)C(=O)C2CCOCC2)c1 |
|---|
| InChI | InChI=1S/C32H37N3O5/c1-34-28-8-7-26(19-25(28)20-33-34)32-14-12-31(13-15-32,22-40-32)21-35(30(37)24-10-16-39-17-11-24)27-5-3-4-23(18-27)6-9-29(36)38-2/h3-9,18-20,24H,10-17,21-22H2,1-2H3/b9-6+ |
|---|
| InChIKey | GBLORKKZXYFKPS-RMKNXTFCSA-N |
|---|
| XLogP | 5.01 |
|---|
| TPSA | 82.89 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 543.66 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate 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 methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate (CID 154684142) is methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc5c(cnn5C)c4)(CC2)OC3)C(=O)C2CCOCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is GBLORKKZXYFKPS-RMKNXTFCSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-34-28-8-7-26(19-25(28)20-33-34)32-14-12-31(13-15-32,22-40-32)21-35(30(37)24-10-16-39-17-11-24)27-5-3-4-23(18-27)6-9-29(36)38-2/h3-9,18-20,24H,10-17,21-22H2,1-2H3/b9-6+.
What are the key properties of methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 543.66 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 154684142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).