About N,N-bis(furan-2-ylmethyl)-1-[5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
N,N-bis(furan-2-ylmethyl)-1-[5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 75061316) has the molecular formula C32H34N4O2
and a molecular weight of 506.65 g/mol. Its IUPAC name is N,N-bis(furan-2-ylmethyl)-1-[5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
Molecular Properties
| Compound Name | N,N-bis(furan-2-ylmethyl)-1-[5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine |
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| PubChem CID | 75061316 |
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| Molecular Formula | C32H34N4O2 |
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| Molecular Weight | 506.65 g/mol |
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| Exact Mass | 506.27 |
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| IUPAC Name | N,N-bis(furan-2-ylmethyl)-1-[5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine |
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| SMILES | Cn1nc(-c2ccc3ccccc3c2)cc1C1CN2CCC1CC2CN(Cc1ccco1)Cc1ccco1 |
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| InChI | InChI=1S/C32H34N4O2/c1-34-32(18-31(33-34)26-11-10-23-6-2-3-7-24(23)16-26)30-22-36-13-12-25(30)17-27(36)19-35(20-28-8-4-14-37-28)21-29-9-5-15-38-29/h2-11,14-16,18,25,27,30H,12-13,17,19-22H2,1H3 |
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| InChIKey | POYOECKUCHPQML-UHFFFAOYSA-N |
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| XLogP | 6.31 |
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| TPSA | 50.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.65 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N,N-bis(furan-2-ylmethyl)-1-[5-(1-methyl-3-naphthalen-2-ylpyrazol-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-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of N,N-bis(furan-2-ylmethyl)-1-[5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 75061316) is N,N-bis(furan-2-ylmethyl)-1-[5-(1-methyl-3-naphthalen-2-ylpyrazol-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-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for N,N-bis(furan-2-ylmethyl)-1-[5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is Cn1nc(-c2ccc3ccccc3c2)cc1C1CN2CCC1CC2CN(Cc1ccco1)Cc1ccco1.
What is the InChIKey of N,N-bis(furan-2-ylmethyl)-1-[5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is POYOECKUCHPQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-34-32(18-31(33-34)26-11-10-23-6-2-3-7-24(23)16-26)30-22-36-13-12-25(30)17-27(36)19-35(20-28-8-4-14-37-28)21-29-9-5-15-38-29/h2-11,14-16,18,25,27,30H,12-13,17,19-22H2,1H3.
What are the key properties of N,N-bis(furan-2-ylmethyl)-1-[5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
N,N-bis(furan-2-ylmethyl)-1-[5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 506.65 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(furan-2-ylmethyl)-1-[5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 75061316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).