5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile

C19H21N3O2 — CID 157111825

IUPAC5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCC(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2
InChIInChI=1S/C19H21N3O2/c1-12(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
InChIKeyIJIWKGSLBBVVIP-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.37
Rot. Bonds2

About 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile

5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 157111825) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID157111825
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCC(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2
InChIInChI=1S/C19H21N3O2/c1-12(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
InChIKeyIJIWKGSLBBVVIP-UHFFFAOYSA-N
XLogP2.37
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile
CID 162612042
6-Amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol
CID 126478182
1-Acetyl-8-hydroxy-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-2-carbonitrile
CID 22012007
4-(6-azaspiro[2.5]octan-6-yl)-6-(1-hydroxy-2-methylpropyl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile
CID 138518084
(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
1-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]ethyl acetate
CID 148445592
5-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 149294296
(2E)-2-[[2-[(1R)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile
CID 155019572
(2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile
CID 155019573
(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile
CID 155032191

Frequently Asked Questions

What is the IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 157111825) is 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile is CC(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.
What is the InChIKey of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is IJIWKGSLBBVVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-12(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.
What are the key properties of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile?
5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 323.40 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 157111825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).