About 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-chloro-4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide
3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-chloro-4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide (PubChem CID 134321519) has the molecular formula C26H48Cl2N6O2
and a molecular weight of 547.62 g/mol. Its IUPAC name is 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-chloro-4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide.
Molecular Properties
| Compound Name | 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-chloro-4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide |
|---|
| PubChem CID | 134321519 |
|---|
| Molecular Formula | C26H48Cl2N6O2 |
|---|
| Molecular Weight | 547.62 g/mol |
|---|
| Exact Mass | 546.32 |
|---|
| IUPAC Name | 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-chloro-4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide |
|---|
| SMILES | CN1CCC(OC2C(Cl)CNCC2NC(=O)C(C(N)N)C2CC3(CCCCC3)CCC(Cl)CN2)CC1 |
|---|
| InChI | InChI=1S/C26H48Cl2N6O2/c1-34-11-6-18(7-12-34)36-23-19(28)15-31-16-21(23)33-25(35)22(24(29)30)20-13-26(8-3-2-4-9-26)10-5-17(27)14-32-20/h17-24,31-32H,2-16,29-30H2,1H3,(H,33,35) |
|---|
| InChIKey | CMPHSKQTNCUOEP-UHFFFAOYSA-N |
|---|
| XLogP | 1.72 |
|---|
| TPSA | 117.67 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 547.62 |
| LogP ≤ 5 | 1.72 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Analyze 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-chloro-4-(1-methylpiperidin-4-yl)oxypiperidin-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-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-chloro-4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-chloro-4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide (CID 134321519) is 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-chloro-4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-chloro-4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-chloro-4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide is CN1CCC(OC2C(Cl)CNCC2NC(=O)C(C(N)N)C2CC3(CCCCC3)CCC(Cl)CN2)CC1.
What is the InChIKey of 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-chloro-4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide?
The InChIKey is CMPHSKQTNCUOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48Cl2N6O2/c1-34-11-6-18(7-12-34)36-23-19(28)15-31-16-21(23)33-25(35)22(24(29)30)20-13-26(8-3-2-4-9-26)10-5-17(27)14-32-20/h17-24,31-32H,2-16,29-30H2,1H3,(H,33,35).
What are the key properties of 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-chloro-4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide?
3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-chloro-4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide has a molecular weight of 547.62 g/mol, XLogP of 1.72, 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-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-chloro-4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide is sourced from PubChem (CID 134321519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).