About [2-[(7-azaspiro[3.5]nonan-2-ylamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
[2-[(7-azaspiro[3.5]nonan-2-ylamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 134260496) has the molecular formula C15H26N4O6S
and a molecular weight of 390.46 g/mol. Its IUPAC name is [2-[(7-azaspiro[3.5]nonan-2-ylamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
Molecular Properties
| Compound Name | [2-[(7-azaspiro[3.5]nonan-2-ylamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate |
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| PubChem CID | 134260496 |
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| Molecular Formula | C15H26N4O6S |
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| Molecular Weight | 390.46 g/mol |
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| Exact Mass | 390.16 |
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| IUPAC Name | [2-[(7-azaspiro[3.5]nonan-2-ylamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate |
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| SMILES | O=C1N2CC(CCC2C(O)NC2CC3(CCNCC3)C2)N1OS(=O)(=O)O |
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| InChI | InChI=1S/C15H26N4O6S/c20-13(17-10-7-15(8-10)3-5-16-6-4-15)12-2-1-11-9-18(12)14(21)19(11)25-26(22,23)24/h10-13,16-17,20H,1-9H2,(H,22,23,24) |
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| InChIKey | VGNWMOALXYVJEQ-UHFFFAOYSA-N |
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| XLogP | -0.57 |
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| TPSA | 131.44 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 26 |
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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 | 390.46 |
| LogP ≤ 5 | -0.57 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(7-azaspiro[3.5]nonan-2-ylamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[(7-azaspiro[3.5]nonan-2-ylamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 134260496) is [2-[(7-azaspiro[3.5]nonan-2-ylamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[(7-azaspiro[3.5]nonan-2-ylamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[(7-azaspiro[3.5]nonan-2-ylamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N2CC(CCC2C(O)NC2CC3(CCNCC3)C2)N1OS(=O)(=O)O.
What is the InChIKey of [2-[(7-azaspiro[3.5]nonan-2-ylamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is VGNWMOALXYVJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O6S/c20-13(17-10-7-15(8-10)3-5-16-6-4-15)12-2-1-11-9-18(12)14(21)19(11)25-26(22,23)24/h10-13,16-17,20H,1-9H2,(H,22,23,24).
What are the key properties of [2-[(7-azaspiro[3.5]nonan-2-ylamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[(7-azaspiro[3.5]nonan-2-ylamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 390.46 g/mol, XLogP of -0.57, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7-azaspiro[3.5]nonan-2-ylamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 134260496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).