About 2-cyclopropyl-5-methanidyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2-methanidyl-5-methyl-5-aza-2-azoniabicyclo[2.2.1]heptane;5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane
2-cyclopropyl-5-methanidyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2-methanidyl-5-methyl-5-aza-2-azoniabicyclo[2.2.1]heptane;5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane (PubChem CID 161032420) has the molecular formula C22H41N5O
and a molecular weight of 391.60 g/mol. Its IUPAC name is 2-cyclopropyl-5-methanidyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2-methanidyl-5-methyl-5-aza-2-azoniabicyclo[2.2.1]heptane;5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane.
Molecular Properties
| Compound Name | 2-cyclopropyl-5-methanidyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2-methanidyl-5-methyl-5-aza-2-azoniabicyclo[2.2.1]heptane;5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane |
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| PubChem CID | 161032420 |
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| Molecular Formula | C22H41N5O |
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| Molecular Weight | 391.60 g/mol |
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| Exact Mass | 391.33 |
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| IUPAC Name | 2-cyclopropyl-5-methanidyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2-methanidyl-5-methyl-5-aza-2-azoniabicyclo[2.2.1]heptane;5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane |
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| SMILES | [CH2-][NH+]1CC2CC1CN2C.[CH2-][NH+]1CC2CC1CN2C1CC1.[CH2-][NH+]1CC2CC1CO2 |
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| InChI | InChI=1S/C9H16N2.C7H14N2.C6H11NO/c1-10-5-9-4-8(10)6-11(9)7-2-3-7;1-8-4-7-3-6(8)5-9(7)2;1-7-3-6-2-5(7)4-8-6/h7-10H,1-6H2;6-8H,1,3-5H2,2H3;5-7H,1-4H2 |
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| InChIKey | TZUJKDQXSGXAOU-UHFFFAOYSA-N |
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| XLogP | -3.14 |
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| TPSA | 29.03 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 28 |
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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 | 391.60 |
| LogP ≤ 5 | -3.14 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Analyze 2-cyclopropyl-5-methanidyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2-methanidyl-5-methyl-5-aza-2-azoniabicyclo[2.2.1]heptane;5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-cyclopropyl-5-methanidyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2-methanidyl-5-methyl-5-aza-2-azoniabicyclo[2.2.1]heptane;5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane?
The IUPAC name of 2-cyclopropyl-5-methanidyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2-methanidyl-5-methyl-5-aza-2-azoniabicyclo[2.2.1]heptane;5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane (CID 161032420) is 2-cyclopropyl-5-methanidyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2-methanidyl-5-methyl-5-aza-2-azoniabicyclo[2.2.1]heptane;5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-cyclopropyl-5-methanidyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2-methanidyl-5-methyl-5-aza-2-azoniabicyclo[2.2.1]heptane;5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane?
The canonical SMILES for 2-cyclopropyl-5-methanidyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2-methanidyl-5-methyl-5-aza-2-azoniabicyclo[2.2.1]heptane;5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane is [CH2-][NH+]1CC2CC1CN2C.[CH2-][NH+]1CC2CC1CN2C1CC1.[CH2-][NH+]1CC2CC1CO2.
What is the InChIKey of 2-cyclopropyl-5-methanidyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2-methanidyl-5-methyl-5-aza-2-azoniabicyclo[2.2.1]heptane;5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane?
The InChIKey is TZUJKDQXSGXAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C7H14N2.C6H11NO/c1-10-5-9-4-8(10)6-11(9)7-2-3-7;1-8-4-7-3-6(8)5-9(7)2;1-7-3-6-2-5(7)4-8-6/h7-10H,1-6H2;6-8H,1,3-5H2,2H3;5-7H,1-4H2.
What are the key properties of 2-cyclopropyl-5-methanidyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2-methanidyl-5-methyl-5-aza-2-azoniabicyclo[2.2.1]heptane;5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane?
2-cyclopropyl-5-methanidyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2-methanidyl-5-methyl-5-aza-2-azoniabicyclo[2.2.1]heptane;5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane has a molecular weight of 391.60 g/mol, XLogP of -3.14, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-methanidyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2-methanidyl-5-methyl-5-aza-2-azoniabicyclo[2.2.1]heptane;5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane is sourced from PubChem (CID 161032420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).