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

C39H44N6O4 — CID 157111824

IUPAC3-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
SMILESC.CC(=O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.CC(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2
InChIInChI=1S/C19H21N3O2.C19H19N3O2.CH4/c2*1-12(23)16-9-14-13(11-21-16)8-17(24)15(10-20)18(14)22-6-4-19(2-3-19)5-7-22;/h9,11-12,23H,2-8H2,1H3;9,11H,2-8H2,1H3;1H4
InChIKeyAGYDEKIUASDBKR-UHFFFAOYSA-N
MW660.82 g/mol
LogP5.53
Rot. Bonds4

About 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

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 (PubChem CID 157111824) has the molecular formula C39H44N6O4 and a molecular weight of 660.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID157111824
Molecular FormulaC39H44N6O4
Molecular Weight660.82 g/mol
Exact Mass660.34
IUPAC Name3-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
SMILESC.CC(=O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.CC(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2
InChIInChI=1S/C19H21N3O2.C19H19N3O2.CH4/c2*1-12(23)16-9-14-13(11-21-16)8-17(24)15(10-20)18(14)22-6-4-19(2-3-19)5-7-22;/h9,11-12,23H,2-8H2,1H3;9,11H,2-8H2,1H3;1H4
InChIKeyAGYDEKIUASDBKR-UHFFFAOYSA-N
XLogP5.53
TPSA151.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[3-(1-methylpiperidin-4-yl)propanoyl]-7-oxo-8H-isoquinoline-6-carbonitrile;(1-methylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
CID 160272815
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
4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid
CID 155032312
5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyprop-2-ynyl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157064252
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-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;1-[5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-propanoyl-8H-isoquinolin-7-one
CID 157319195

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(=O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.CC(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.
What is the InChIKey of 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?
The InChIKey is AGYDEKIUASDBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.C19H19N3O2.CH4/c2*1-12(23)16-9-14-13(11-21-16)8-17(24)15(10-20)18(14)22-6-4-19(2-3-19)5-7-22;/h9,11-12,23H,2-8H2,1H3;9,11H,2-8H2,1H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 660.82 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157111824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).