About [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-8-(cyclohexylamino)-1,6-naphthyridin-7-yl]methanone
[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-8-(cyclohexylamino)-1,6-naphthyridin-7-yl]methanone (PubChem CID 143966550) has the molecular formula C22H27BrN4O
and a molecular weight of 443.39 g/mol. Its IUPAC name is [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-8-(cyclohexylamino)-1,6-naphthyridin-7-yl]methanone.
Molecular Properties
| Compound Name | [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-8-(cyclohexylamino)-1,6-naphthyridin-7-yl]methanone |
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| PubChem CID | 143966550 |
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| Molecular Formula | C22H27BrN4O |
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| Molecular Weight | 443.39 g/mol |
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| Exact Mass | 442.14 |
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| IUPAC Name | [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-8-(cyclohexylamino)-1,6-naphthyridin-7-yl]methanone |
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| SMILES | O=C(c1nc(Br)c2cccnc2c1NC1CCCCC1)N1C2CCC[C@@H]1CC2 |
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| InChI | InChI=1S/C22H27BrN4O/c23-21-17-10-5-13-24-18(17)19(25-14-6-2-1-3-7-14)20(26-21)22(28)27-15-8-4-9-16(27)12-11-15/h5,10,13-16,25H,1-4,6-9,11-12H2/t15-,16?/m1/s1 |
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| InChIKey | DQMILJJDBPBXFA-AAFJCEBUSA-N |
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| XLogP | 5.29 |
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| TPSA | 58.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 443.39 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-8-(cyclohexylamino)-1,6-naphthyridin-7-yl]methanone?
The IUPAC name of [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-8-(cyclohexylamino)-1,6-naphthyridin-7-yl]methanone (CID 143966550) is [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-8-(cyclohexylamino)-1,6-naphthyridin-7-yl]methanone.
What is the SMILES notation for [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-8-(cyclohexylamino)-1,6-naphthyridin-7-yl]methanone?
The canonical SMILES for [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-8-(cyclohexylamino)-1,6-naphthyridin-7-yl]methanone is O=C(c1nc(Br)c2cccnc2c1NC1CCCCC1)N1C2CCC[C@@H]1CC2.
What is the InChIKey of [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-8-(cyclohexylamino)-1,6-naphthyridin-7-yl]methanone?
The InChIKey is DQMILJJDBPBXFA-AAFJCEBUSA-N. The full InChI is InChI=1S/C22H27BrN4O/c23-21-17-10-5-13-24-18(17)19(25-14-6-2-1-3-7-14)20(26-21)22(28)27-15-8-4-9-16(27)12-11-15/h5,10,13-16,25H,1-4,6-9,11-12H2/t15-,16?/m1/s1.
What are the key properties of [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-8-(cyclohexylamino)-1,6-naphthyridin-7-yl]methanone?
[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-8-(cyclohexylamino)-1,6-naphthyridin-7-yl]methanone has a molecular weight of 443.39 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-8-(cyclohexylamino)-1,6-naphthyridin-7-yl]methanone is sourced from PubChem (CID 143966550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).