About N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;octadecanoic acid
N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;octadecanoic acid (PubChem CID 166671855) has the molecular formula C40H66N2O4S
and a molecular weight of 671.04 g/mol. Its IUPAC name is N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;octadecanoic acid.
Molecular Properties
| Compound Name | N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;octadecanoic acid |
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| PubChem CID | 166671855 |
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| Molecular Formula | C40H66N2O4S |
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| Molecular Weight | 671.04 g/mol |
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| Exact Mass | 670.47 |
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| IUPAC Name | N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;octadecanoic acid |
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| SMILES | CCCCCCCCCCCCCCCCCC(=O)O.COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1 |
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| InChI | InChI=1S/C22H30N2O2S.C18H36O2/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3;2-17H2,1H3,(H,19,20)/t21-;/m1./s1 |
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| InChIKey | PBXMFFCLFHNRLG-ZMBIFBSDSA-N |
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| XLogP | 11.03 |
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| TPSA | 80.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 23 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 671.04 |
| LogP ≤ 5 | 11.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;octadecanoic acid?
The IUPAC name of N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;octadecanoic acid (CID 166671855) is N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;octadecanoic acid.
What is the SMILES notation for N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;octadecanoic acid?
The canonical SMILES for N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1.
What is the InChIKey of N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;octadecanoic acid?
The InChIKey is PBXMFFCLFHNRLG-ZMBIFBSDSA-N. The full InChI is InChI=1S/C22H30N2O2S.C18H36O2/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3;2-17H2,1H3,(H,19,20)/t21-;/m1./s1.
What are the key properties of N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;octadecanoic acid?
N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;octadecanoic acid has a molecular weight of 671.04 g/mol, XLogP of 11.03, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;octadecanoic acid is sourced from PubChem (CID 166671855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).