5-(7-azaspiro[3.5]nonan-7-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile

C40H44N6O4 — CID 158166544

IUPAC5-(7-azaspiro[3.5]nonan-7-yl)-3-(1,2-dihydroxyethyl)-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(C(O)CO)ncc2CC1=O
InChIInChI=1S/C20H23N3O3.C20H21N3O/c21-10-15-17(25)8-13-11-22-16(18(26)12-24)9-14(13)19(15)23-6-4-20(5-7-23)2-1-3-20;1-2-15-11-16-14(13-22-15)10-18(24)17(12-21)19(16)23-8-6-20(7-9-23)4-3-5-20/h9,11,18,24,26H,1-8,12H2;2,11,13H,1,3-10H2
InChIKeyFWXIWZHTQFLOMX-UHFFFAOYSA-N
MW672.83 g/mol
LogP5.08
Rot. Bonds5

About 5-(7-azaspiro[3.5]nonan-7-yl)-3-(1,2-dihydroxyethyl)-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-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 158166544) has the molecular formula C40H44N6O4 and a molecular weight of 672.83 g/mol. Its IUPAC name is 5-(7-azaspiro[3.5]nonan-7-yl)-3-(1,2-dihydroxyethyl)-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-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID158166544
Molecular FormulaC40H44N6O4
Molecular Weight672.83 g/mol
Exact Mass672.34
IUPAC Name5-(7-azaspiro[3.5]nonan-7-yl)-3-(1,2-dihydroxyethyl)-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(C(O)CO)ncc2CC1=O
InChIInChI=1S/C20H23N3O3.C20H21N3O/c21-10-15-17(25)8-13-11-22-16(18(26)12-24)9-14(13)19(15)23-6-4-20(5-7-23)2-1-3-20;1-2-15-11-16-14(13-22-15)10-18(24)17(12-21)19(16)23-8-6-20(7-9-23)4-3-5-20/h9,11,18,24,26H,1-8,12H2;2,11,13H,1,3-10H2
InChIKeyFWXIWZHTQFLOMX-UHFFFAOYSA-N
XLogP5.08
TPSA154.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-(7-azaspiro[3.5]nonan-7-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile with MolForge

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Related Compounds

5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
CID 146968530
5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
CID 147731051
5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyprop-2-ynyl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157064252
3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;methane
CID 157111824
5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157111825
5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157201617
5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157201619
magnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride
CID 157251875
5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157251877
sodium;3-(1,2-dihydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-formyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;oxolan-2-ol;periodate
CID 157270982
3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157310752
ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate;3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157364462

Frequently Asked Questions

What is the IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-3-(1,2-dihydroxyethyl)-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-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile (CID 158166544) is 5-(7-azaspiro[3.5]nonan-7-yl)-3-(1,2-dihydroxyethyl)-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-(1,2-dihydroxyethyl)-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-(1,2-dihydroxyethyl)-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(C(O)CO)ncc2CC1=O.
What is the InChIKey of 5-(7-azaspiro[3.5]nonan-7-yl)-3-(1,2-dihydroxyethyl)-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 FWXIWZHTQFLOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3.C20H21N3O/c21-10-15-17(25)8-13-11-22-16(18(26)12-24)9-14(13)19(15)23-6-4-20(5-7-23)2-1-3-20;1-2-15-11-16-14(13-22-15)10-18(24)17(12-21)19(16)23-8-6-20(7-9-23)4-3-5-20/h9,11,18,24,26H,1-8,12H2;2,11,13H,1,3-10H2.
What are the key properties of 5-(7-azaspiro[3.5]nonan-7-yl)-3-(1,2-dihydroxyethyl)-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-(1,2-dihydroxyethyl)-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 672.83 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-azaspiro[3.5]nonan-7-yl)-3-(1,2-dihydroxyethyl)-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 158166544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).