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

C38H40N6O4 — CID 157201617

IUPAC5-(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
SMILESC=Cc1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.N#CC1=C(N2CCC3(CC2)CC3)c2cc(C(O)CO)ncc2CC1=O
InChIInChI=1S/C19H21N3O3.C19H19N3O/c20-9-14-16(24)7-12-10-21-15(17(25)11-23)8-13(12)18(14)22-5-3-19(1-2-19)4-6-22;1-2-14-10-15-13(12-21-14)9-17(23)16(11-20)18(15)22-7-5-19(3-4-19)6-8-22/h8,10,17,23,25H,1-7,11H2;2,10,12H,1,3-9H2
InChIKeyAQWASTCGCCWIKI-UHFFFAOYSA-N
MW644.78 g/mol
LogP4.30
Rot. Bonds5

About 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

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 (PubChem CID 157201617) has the molecular formula C38H40N6O4 and a molecular weight of 644.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID157201617
Molecular FormulaC38H40N6O4
Molecular Weight644.78 g/mol
Exact Mass644.31
IUPAC Name5-(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
SMILESC=Cc1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.N#CC1=C(N2CCC3(CC2)CC3)c2cc(C(O)CO)ncc2CC1=O
InChIInChI=1S/C19H21N3O3.C19H19N3O/c20-9-14-16(24)7-12-10-21-15(17(25)11-23)8-13(12)18(14)22-5-3-19(1-2-19)4-6-22;1-2-14-10-15-13(12-21-14)9-17(23)16(11-20)18(15)22-7-5-19(3-4-19)6-8-22/h8,10,17,23,25H,1-7,11H2;2,10,12H,1,3-9H2
InChIKeyAQWASTCGCCWIKI-UHFFFAOYSA-N
XLogP4.30
TPSA154.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.78
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1,2-dihydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile
CID 138518509
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
(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-[(R)-cyclopropyl(hydroxy)methyl]-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile
CID 155119073
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.N#CC1=C(N2CCC3(CC2)CC3)c2cc(C(O)CO)ncc2CC1=O.
What is the InChIKey of 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?
The InChIKey is AQWASTCGCCWIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3.C19H19N3O/c20-9-14-16(24)7-12-10-21-15(17(25)11-23)8-13(12)18(14)22-5-3-19(1-2-19)4-6-22;1-2-14-10-15-13(12-21-14)9-17(23)16(11-20)18(15)22-7-5-19(3-4-19)6-8-22/h8,10,17,23,25H,1-7,11H2;2,10,12H,1,3-9H2.
What are the key properties of 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?
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 has a molecular weight of 644.78 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157201617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).