About 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537461) has the molecular formula C30H28N4O3
and a molecular weight of 492.58 g/mol. Its IUPAC name is 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
Molecular Properties
| Compound Name | 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
|---|
| PubChem CID | 118537461 |
|---|
| Molecular Formula | C30H28N4O3 |
|---|
| Molecular Weight | 492.58 g/mol |
|---|
| Exact Mass | 492.22 |
|---|
| IUPAC Name | 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
|---|
| SMILES | N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CC6(COC6)C5)cc4)cc23)ccc1OC1CCOCC1 |
|---|
| InChI | InChI=1S/C30H28N4O3/c31-15-22-13-21(3-6-28(22)37-24-8-11-35-12-9-24)25-7-10-32-29-26(25)14-27(33-29)20-1-4-23(5-2-20)34-16-30(17-34)18-36-19-30/h1-7,10,13-14,24H,8-9,11-12,16-19H2,(H,32,33) |
|---|
| InChIKey | FISLZZGDXCBTTQ-UHFFFAOYSA-N |
|---|
| XLogP | 5.16 |
|---|
| TPSA | 83.40 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 492.58 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'} |
|---|
Analyze 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile 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 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537461) is 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CC6(COC6)C5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is FISLZZGDXCBTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c31-15-22-13-21(3-6-28(22)37-24-8-11-35-12-9-24)25-7-10-32-29-26(25)14-27(33-29)20-1-4-23(5-2-20)34-16-30(17-34)18-36-19-30/h1-7,10,13-14,24H,8-9,11-12,16-19H2,(H,32,33).
What are the key properties of 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 492.58 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).