About N,N-bis(furan-2-ylmethyl)-1-[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
N,N-bis(furan-2-ylmethyl)-1-[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 75061314) has the molecular formula C29H34N4O3
and a molecular weight of 486.62 g/mol. Its IUPAC name is N,N-bis(furan-2-ylmethyl)-1-[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
Molecular Properties
| Compound Name | N,N-bis(furan-2-ylmethyl)-1-[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine |
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| PubChem CID | 75061314 |
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| Molecular Formula | C29H34N4O3 |
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| Molecular Weight | 486.62 g/mol |
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| Exact Mass | 486.26 |
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| IUPAC Name | N,N-bis(furan-2-ylmethyl)-1-[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine |
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| SMILES | COc1ccc(-c2cc(C3CN4CCC3CC4CN(Cc3ccco3)Cc3ccco3)n(C)n2)cc1 |
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| InChI | InChI=1S/C29H34N4O3/c1-31-29(16-28(30-31)21-7-9-24(34-2)10-8-21)27-20-33-12-11-22(27)15-23(33)17-32(18-25-5-3-13-35-25)19-26-6-4-14-36-26/h3-10,13-14,16,22-23,27H,11-12,15,17-20H2,1-2H3 |
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| InChIKey | DTITZUXOKPAVFM-UHFFFAOYSA-N |
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| XLogP | 5.16 |
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| TPSA | 59.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.62 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N,N-bis(furan-2-ylmethyl)-1-[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N,N-bis(furan-2-ylmethyl)-1-[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of N,N-bis(furan-2-ylmethyl)-1-[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 75061314) is N,N-bis(furan-2-ylmethyl)-1-[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
What is the SMILES notation for N,N-bis(furan-2-ylmethyl)-1-[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for N,N-bis(furan-2-ylmethyl)-1-[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine is COc1ccc(-c2cc(C3CN4CCC3CC4CN(Cc3ccco3)Cc3ccco3)n(C)n2)cc1.
What is the InChIKey of N,N-bis(furan-2-ylmethyl)-1-[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is DTITZUXOKPAVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-31-29(16-28(30-31)21-7-9-24(34-2)10-8-21)27-20-33-12-11-22(27)15-23(33)17-32(18-25-5-3-13-35-25)19-26-6-4-14-36-26/h3-10,13-14,16,22-23,27H,11-12,15,17-20H2,1-2H3.
What are the key properties of N,N-bis(furan-2-ylmethyl)-1-[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
N,N-bis(furan-2-ylmethyl)-1-[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 486.62 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(furan-2-ylmethyl)-1-[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 75061314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).