About 3,3-diamino-2-[9-(cyanomethyl)-7-aza-5-azoniaspiro[4.5]decan-6-yl]-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide
3,3-diamino-2-[9-(cyanomethyl)-7-aza-5-azoniaspiro[4.5]decan-6-yl]-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide (PubChem CID 123626125) has the molecular formula C22H40N7O3+
and a molecular weight of 450.61 g/mol. Its IUPAC name is 3,3-diamino-2-[9-(cyanomethyl)-7-aza-5-azoniaspiro[4.5]decan-6-yl]-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide.
Molecular Properties
| Compound Name | 3,3-diamino-2-[9-(cyanomethyl)-7-aza-5-azoniaspiro[4.5]decan-6-yl]-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide |
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| PubChem CID | 123626125 |
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| Molecular Formula | C22H40N7O3+ |
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| Molecular Weight | 450.61 g/mol |
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| Exact Mass | 450.32 |
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| IUPAC Name | 3,3-diamino-2-[9-(cyanomethyl)-7-aza-5-azoniaspiro[4.5]decan-6-yl]-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide |
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| SMILES | N#CCC1CNC(C(C(=O)NC2CNCCC2OC2CCOC2)C(N)N)[N+]2(CCCC2)C1 |
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| InChI | InChI=1S/C22H39N7O3/c23-6-3-15-11-27-21(29(13-15)8-1-2-9-29)19(20(24)25)22(30)28-17-12-26-7-4-18(17)32-16-5-10-31-14-16/h15-21,26-27H,1-5,7-14,24-25H2/p+1 |
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| InChIKey | ZPIRLZWHXFGWMO-UHFFFAOYSA-O |
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| XLogP | -1.43 |
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| TPSA | 147.45 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 450.61 |
| LogP ≤ 5 | -1.43 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3,3-diamino-2-[9-(cyanomethyl)-7-aza-5-azoniaspiro[4.5]decan-6-yl]-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-[9-(cyanomethyl)-7-aza-5-azoniaspiro[4.5]decan-6-yl]-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide (CID 123626125) is 3,3-diamino-2-[9-(cyanomethyl)-7-aza-5-azoniaspiro[4.5]decan-6-yl]-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-[9-(cyanomethyl)-7-aza-5-azoniaspiro[4.5]decan-6-yl]-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-[9-(cyanomethyl)-7-aza-5-azoniaspiro[4.5]decan-6-yl]-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide is N#CCC1CNC(C(C(=O)NC2CNCCC2OC2CCOC2)C(N)N)[N+]2(CCCC2)C1.
What is the InChIKey of 3,3-diamino-2-[9-(cyanomethyl)-7-aza-5-azoniaspiro[4.5]decan-6-yl]-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide?
The InChIKey is ZPIRLZWHXFGWMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H39N7O3/c23-6-3-15-11-27-21(29(13-15)8-1-2-9-29)19(20(24)25)22(30)28-17-12-26-7-4-18(17)32-16-5-10-31-14-16/h15-21,26-27H,1-5,7-14,24-25H2/p+1.
What are the key properties of 3,3-diamino-2-[9-(cyanomethyl)-7-aza-5-azoniaspiro[4.5]decan-6-yl]-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide?
3,3-diamino-2-[9-(cyanomethyl)-7-aza-5-azoniaspiro[4.5]decan-6-yl]-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide has a molecular weight of 450.61 g/mol, XLogP of -1.43, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[9-(cyanomethyl)-7-aza-5-azoniaspiro[4.5]decan-6-yl]-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide is sourced from PubChem (CID 123626125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).