About 2-[6-amino-5-[9-(3-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]-6-fluorophenol
2-[6-amino-5-[9-(3-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]-6-fluorophenol (PubChem CID 170624780) has the molecular formula C27H31FN6O3
and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-[6-amino-5-[9-(3-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]-6-fluorophenol.
Molecular Properties
| Compound Name | 2-[6-amino-5-[9-(3-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]-6-fluorophenol |
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| PubChem CID | 170624780 |
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| Molecular Formula | C27H31FN6O3 |
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| Molecular Weight | 506.58 g/mol |
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| Exact Mass | 506.24 |
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| IUPAC Name | 2-[6-amino-5-[9-(3-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]-6-fluorophenol |
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| SMILES | Nc1nnc(-c2cccc(F)c2O)cc1N1CC2COCC(C1)N2c1cccc(OC2CCNCC2)c1 |
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| InChI | InChI=1S/C27H31FN6O3/c28-23-6-2-5-22(26(23)35)24-12-25(27(29)32-31-24)33-13-18-15-36-16-19(14-33)34(18)17-3-1-4-21(11-17)37-20-7-9-30-10-8-20/h1-6,11-12,18-20,30,35H,7-10,13-16H2,(H2,29,32) |
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| InChIKey | ZKOWUQNOXYSVPN-UHFFFAOYSA-N |
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| XLogP | 2.80 |
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| TPSA | 109.00 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.58 |
| LogP ≤ 5 | 2.80 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 2-[6-amino-5-[9-(3-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]-6-fluorophenol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[6-amino-5-[9-(3-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]-6-fluorophenol?
The IUPAC name of 2-[6-amino-5-[9-(3-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]-6-fluorophenol (CID 170624780) is 2-[6-amino-5-[9-(3-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]-6-fluorophenol.
What is the SMILES notation for 2-[6-amino-5-[9-(3-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]-6-fluorophenol?
The canonical SMILES for 2-[6-amino-5-[9-(3-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]-6-fluorophenol is Nc1nnc(-c2cccc(F)c2O)cc1N1CC2COCC(C1)N2c1cccc(OC2CCNCC2)c1.
What is the InChIKey of 2-[6-amino-5-[9-(3-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]-6-fluorophenol?
The InChIKey is ZKOWUQNOXYSVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c28-23-6-2-5-22(26(23)35)24-12-25(27(29)32-31-24)33-13-18-15-36-16-19(14-33)34(18)17-3-1-4-21(11-17)37-20-7-9-30-10-8-20/h1-6,11-12,18-20,30,35H,7-10,13-16H2,(H2,29,32).
What are the key properties of 2-[6-amino-5-[9-(3-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]-6-fluorophenol?
2-[6-amino-5-[9-(3-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]-6-fluorophenol has a molecular weight of 506.58 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[9-(3-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]-6-fluorophenol is sourced from PubChem (CID 170624780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).