5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile

C18H18ClN3O — CID 157542038

IUPAC5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESC1CC2(C1)CCN(CC2)C3=C(C(=O)CC4=CN=C(C=C43)Cl)C#N
InChIInChI=1S/C18H18ClN3O/c19-16-9-13-12(11-21-16)8-15(23)14(10-20)17(13)22-6-4-18(5-7-22)2-1-3-18/h9,11H,1-8H2
InChIKeyPROGMGCDDDKCSY-UHFFFAOYSA-N
MW327.80 g/mol
LogP3.50
Rot. Bonds1

About 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-chloro-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 157542038) has the molecular formula C18H18ClN3O and a molecular weight of 327.80 g/mol. Its IUPAC name is 5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID157542038
Molecular FormulaC18H18ClN3O
Molecular Weight327.80 g/mol
Exact Mass327.11
IUPAC Name5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESC1CC2(C1)CCN(CC2)C3=C(C(=O)CC4=CN=C(C=C43)Cl)C#N
InChIInChI=1S/C18H18ClN3O/c19-16-9-13-12(11-21-16)8-15(23)14(10-20)17(13)22-6-4-18(5-7-22)2-1-3-18/h9,11H,1-8H2
InChIKeyPROGMGCDDDKCSY-UHFFFAOYSA-N
XLogP3.50
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity591

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 46204318
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CID 58114031
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CID 58267082

Frequently Asked Questions

What is the IUPAC name of 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-chloro-7-oxo-8H-isoquinoline-6-carbonitrile (CID 157542038) is 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-chloro-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile is C1CC2(C1)CCN(CC2)C3=C(C(=O)CC4=CN=C(C=C43)Cl)C#N.
What is the InChIKey of 5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is PROGMGCDDDKCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c19-16-9-13-12(11-21-16)8-15(23)14(10-20)17(13)22-6-4-18(5-7-22)2-1-3-18/h9,11H,1-8H2.
What are the key properties of 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-chloro-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 327.80 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 157542038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).