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-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile

C38H39ClN6O2 — CID 158133307

IUPAC5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESC=Cc1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CCC2)CC1.N#CC1=C(N2CCC3(CCC3)CC2)c2cc(Cl)ncc2CC1=O
InChIInChI=1S/C20H21N3O.C18H18ClN3O/c1-2-15-11-16-14(13-22-15)10-18(24)17(12-21)19(16)23-8-6-20(7-9-23)4-3-5-20;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/h2,11,13H,1,3-10H2;9,11H,1-8H2
InChIKeyFTATWSAHGRFYAG-UHFFFAOYSA-N
MW647.22 g/mol
LogP6.71
Rot. Bonds3

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-ethenyl-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-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 158133307) has the molecular formula C38H39ClN6O2 and a molecular weight of 647.22 g/mol. Its IUPAC name is 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-ethenyl-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;5-(7-azaspiro[3.5]nonan-7-yl)-3-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID158133307
Molecular FormulaC38H39ClN6O2
Molecular Weight647.22 g/mol
Exact Mass646.28
IUPAC Name5-(7-azaspiro[3.5]nonan-7-yl)-3-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESC=Cc1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CCC2)CC1.N#CC1=C(N2CCC3(CCC3)CC2)c2cc(Cl)ncc2CC1=O
InChIInChI=1S/C20H21N3O.C18H18ClN3O/c1-2-15-11-16-14(13-22-15)10-18(24)17(12-21)19(16)23-8-6-20(7-9-23)4-3-5-20;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/h2,11,13H,1,3-10H2;9,11H,1-8H2
InChIKeyFTATWSAHGRFYAG-UHFFFAOYSA-N
XLogP6.71
TPSA113.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.22
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 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-ethenyl-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;5-(7-azaspiro[3.5]nonan-7-yl)-3-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile (CID 158133307) is 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-ethenyl-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;5-(7-azaspiro[3.5]nonan-7-yl)-3-ethenyl-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;5-(7-azaspiro[3.5]nonan-7-yl)-3-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile is C=Cc1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CCC2)CC1.N#CC1=C(N2CCC3(CCC3)CC2)c2cc(Cl)ncc2CC1=O.
What is the InChIKey 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-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is FTATWSAHGRFYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O.C18H18ClN3O/c1-2-15-11-16-14(13-22-15)10-18(24)17(12-21)19(16)23-8-6-20(7-9-23)4-3-5-20;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/h2,11,13H,1,3-10H2;9,11H,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-ethenyl-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-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 647.22 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 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;5-(7-azaspiro[3.5]nonan-7-yl)-3-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 158133307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).