About 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-3-yl]propanamide
3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-3-yl]propanamide (PubChem CID 138645160) has the molecular formula C25H48FN7O
and a molecular weight of 481.71 g/mol. Its IUPAC name is 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-3-yl]propanamide.
Molecular Properties
| Compound Name | 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-3-yl]propanamide |
|---|
| PubChem CID | 138645160 |
|---|
| Molecular Formula | C25H48FN7O |
|---|
| Molecular Weight | 481.71 g/mol |
|---|
| Exact Mass | 481.39 |
|---|
| IUPAC Name | 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-3-yl]propanamide |
|---|
| SMILES | CC(C)N1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCC3)CCC(F)CN2)CC1 |
|---|
| InChI | InChI=1S/C25H48FN7O/c1-17(2)32-10-12-33(13-11-32)21-5-9-29-16-20(21)31-24(34)22(23(27)28)19-14-25(6-3-7-25)8-4-18(26)15-30-19/h17-23,29-30H,3-16,27-28H2,1-2H3,(H,31,34) |
|---|
| InChIKey | VQSSIEYHMYQODM-UHFFFAOYSA-N |
|---|
| XLogP | 0.37 |
|---|
| TPSA | 111.68 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 481.71 |
| LogP ≤ 5 | 0.37 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Analyze 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-3-yl]propanamide 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 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-3-yl]propanamide (CID 138645160) is 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-3-yl]propanamide is CC(C)N1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCC3)CCC(F)CN2)CC1.
What is the InChIKey of 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-3-yl]propanamide?
The InChIKey is VQSSIEYHMYQODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48FN7O/c1-17(2)32-10-12-33(13-11-32)21-5-9-29-16-20(21)31-24(34)22(23(27)28)19-14-25(6-3-7-25)8-4-18(26)15-30-19/h17-23,29-30H,3-16,27-28H2,1-2H3,(H,31,34).
What are the key properties of 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-3-yl]propanamide has a molecular weight of 481.71 g/mol, XLogP of 0.37, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(9-fluoro-7-azaspiro[3.7]undecan-6-yl)-N-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 138645160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).