About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate (PubChem CID 58979643) has the molecular formula C24H43N3O4
and a molecular weight of 437.63 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate.
Molecular Properties
| Compound Name | [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate |
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| PubChem CID | 58979643 |
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| Molecular Formula | C24H43N3O4 |
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| Molecular Weight | 437.63 g/mol |
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| Exact Mass | 437.33 |
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| IUPAC Name | [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate |
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| SMILES | C[C@H]1CN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)CC[C@H]1NC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C24H43N3O4/c1-18-16-26(15-11-20(18)25-23(29)31-24(2,3)4)12-7-5-6-8-22(28)30-21-17-27-13-9-19(21)10-14-27/h18-21H,5-17H2,1-4H3,(H,25,29)/t18-,20+,21-/m0/s1 |
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| InChIKey | ZMSDCYANCIRANY-TYPHKJRUSA-N |
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| XLogP | 3.42 |
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| TPSA | 71.11 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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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 | 437.63 |
| LogP ≤ 5 | 3.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate (CID 58979643) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate is C[C@H]1CN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)CC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate?
The InChIKey is ZMSDCYANCIRANY-TYPHKJRUSA-N. The full InChI is InChI=1S/C24H43N3O4/c1-18-16-26(15-11-20(18)25-23(29)31-24(2,3)4)12-7-5-6-8-22(28)30-21-17-27-13-9-19(21)10-14-27/h18-21H,5-17H2,1-4H3,(H,25,29)/t18-,20+,21-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate has a molecular weight of 437.63 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate is sourced from PubChem (CID 58979643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).