8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile

C21H23N3O3 — CID 165083517

IUPAC8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile
SMILESN#CC1=C(N2CCC3(CC2)CC3)c2nc(C(=O)CCCO)ccc2CC1=O
InChIInChI=1S/C21H23N3O3/c22-13-15-18(27)12-14-3-4-16(17(26)2-1-11-25)23-19(14)20(15)24-9-7-21(5-6-21)8-10-24/h3-4,25H,1-2,5-12H2
InChIKeyVNCDYZFOLOULAA-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.27
Rot. Bonds5

About 8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile

8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile (PubChem CID 165083517) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile.

Molecular Properties

Compound Name8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile
PubChem CID165083517
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile
SMILESN#CC1=C(N2CCC3(CC2)CC3)c2nc(C(=O)CCCO)ccc2CC1=O
InChIInChI=1S/C21H23N3O3/c22-13-15-18(27)12-14-3-4-16(17(26)2-1-11-25)23-19(14)20(15)24-9-7-21(5-6-21)8-10-24/h3-4,25H,1-2,5-12H2
InChIKeyVNCDYZFOLOULAA-UHFFFAOYSA-N
XLogP2.27
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(6-azaspiro[2.5]octan-6-yl)-7-ethynyl-2-(2-hydroxypropan-2-yl)-5H-quinolin-6-one
CID 165029171
7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile
CID 163714997
7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one
CID 165027304
8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one
CID 165041622
1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile
CID 163712427
5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile
CID 159834038
5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
CID 146968530
5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol
CID 162249315
7-ethyl-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile
CID 163949889
7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile
CID 163616428
2-ethenyl-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one
CID 165092403
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

Frequently Asked Questions

What is the IUPAC name of 8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile?
The IUPAC name of 8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile (CID 165083517) is 8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile.
What is the SMILES notation for 8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile?
The canonical SMILES for 8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile is N#CC1=C(N2CCC3(CC2)CC3)c2nc(C(=O)CCCO)ccc2CC1=O.
What is the InChIKey of 8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile?
The InChIKey is VNCDYZFOLOULAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c22-13-15-18(27)12-14-3-4-16(17(26)2-1-11-25)23-19(14)20(15)24-9-7-21(5-6-21)8-10-24/h3-4,25H,1-2,5-12H2.
What are the key properties of 8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile?
8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile has a molecular weight of 365.43 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile is sourced from PubChem (CID 165083517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).