About 5-(7-azaspiro[3.5]nonan-7-yl)-3-(azetidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile
5-(7-azaspiro[3.5]nonan-7-yl)-3-(azetidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 158482521) has the molecular formula C39H42ClN7O2
and a molecular weight of 676.27 g/mol. Its IUPAC name is 5-(7-azaspiro[3.5]nonan-7-yl)-3-(azetidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile.
Molecular Properties
| Compound Name | 5-(7-azaspiro[3.5]nonan-7-yl)-3-(azetidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile |
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| PubChem CID | 158482521 |
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| Molecular Formula | C39H42ClN7O2 |
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| Molecular Weight | 676.27 g/mol |
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| Exact Mass | 675.31 |
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| IUPAC Name | 5-(7-azaspiro[3.5]nonan-7-yl)-3-(azetidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile |
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| SMILES | N#CC1=C(N2CCC3(CCC3)CC2)c2cc(Cl)ncc2CC1=O.N#CC1=C(N2CCC3(CCC3)CC2)c2cc(N3CCC3)ncc2CC1=O |
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| InChI | InChI=1S/C21H24N4O.C18H18ClN3O/c22-13-17-18(26)11-15-14-23-19(24-7-2-8-24)12-16(15)20(17)25-9-5-21(6-10-25)3-1-4-21;19-16-9-13-12(11-21-16)8-15(23)14(10-20)17(13)22-6-4-18(5-7-22)2-1-3-18/h12,14H,1-11H2;9,11H,1-8H2 |
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| InChIKey | HHRPZCFWAAJKKP-UHFFFAOYSA-N |
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| XLogP | 6.28 |
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| TPSA | 117.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 676.27 |
| LogP ≤ 5 | 6.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze 5-(7-azaspiro[3.5]nonan-7-yl)-3-(azetidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-3-(azetidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-3-(azetidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile (CID 158482521) is 5-(7-azaspiro[3.5]nonan-7-yl)-3-(azetidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(7-azaspiro[3.5]nonan-7-yl)-3-(azetidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(7-azaspiro[3.5]nonan-7-yl)-3-(azetidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile is N#CC1=C(N2CCC3(CCC3)CC2)c2cc(Cl)ncc2CC1=O.N#CC1=C(N2CCC3(CCC3)CC2)c2cc(N3CCC3)ncc2CC1=O.
What is the InChIKey of 5-(7-azaspiro[3.5]nonan-7-yl)-3-(azetidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is HHRPZCFWAAJKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.C18H18ClN3O/c22-13-17-18(26)11-15-14-23-19(24-7-2-8-24)12-16(15)20(17)25-9-5-21(6-10-25)3-1-4-21;19-16-9-13-12(11-21-16)8-15(23)14(10-20)17(13)22-6-4-18(5-7-22)2-1-3-18/h12,14H,1-11H2;9,11H,1-8H2.
What are the key properties of 5-(7-azaspiro[3.5]nonan-7-yl)-3-(azetidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile?
5-(7-azaspiro[3.5]nonan-7-yl)-3-(azetidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 676.27 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-azaspiro[3.5]nonan-7-yl)-3-(azetidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 158482521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).