About N-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
N-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 175883441) has the molecular formula C29H39N3O2
and a molecular weight of 461.65 g/mol. Its IUPAC name is N-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.
Molecular Properties
| Compound Name | N-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine |
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| PubChem CID | 175883441 |
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| Molecular Formula | C29H39N3O2 |
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| Molecular Weight | 461.65 g/mol |
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| Exact Mass | 461.30 |
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| IUPAC Name | N-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine |
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| SMILES | c1ccc([C@]2(CCNCc3ccccc3N3C4CCC3COC4)CCOC3(CCCC3)C2)nc1 |
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| InChI | InChI=1S/C29H39N3O2/c1-2-8-26(32-24-10-11-25(32)21-33-20-24)23(7-1)19-30-17-14-28(27-9-3-6-16-31-27)15-18-34-29(22-28)12-4-5-13-29/h1-3,6-9,16,24-25,30H,4-5,10-15,17-22H2/t24?,25?,28-/m1/s1 |
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| InChIKey | FSSZMWCZECSQGU-YGBRCLJQSA-N |
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| XLogP | 4.99 |
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| TPSA | 46.62 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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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 | 461.65 |
| LogP ≤ 5 | 4.99 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze N-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 175883441) is N-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is c1ccc([C@]2(CCNCc3ccccc3N3C4CCC3COC4)CCOC3(CCCC3)C2)nc1.
What is the InChIKey of N-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is FSSZMWCZECSQGU-YGBRCLJQSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-2-8-26(32-24-10-11-25(32)21-33-20-24)23(7-1)19-30-17-14-28(27-9-3-6-16-31-27)15-18-34-29(22-28)12-4-5-13-29/h1-3,6-9,16,24-25,30H,4-5,10-15,17-22H2/t24?,25?,28-/m1/s1.
What are the key properties of N-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
N-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 461.65 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 175883441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).