3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile

C17H21N3O — CID 97385432

IUPAC3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
SMILESCN1CCC2(CCN(Cc3cccc(C#N)c3)CC2)C1=O
InChIInChI=1S/C17H21N3O/c1-19-8-5-17(16(19)21)6-9-20(10-7-17)13-15-4-2-3-14(11-15)12-18/h2-4,11H,5-10,13H2,1H3
InChIKeyTWKUIGFZVFJERT-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.00
Rot. Bonds2

About 3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile

3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile (PubChem CID 97385432) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
PubChem CID97385432
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
SMILESCN1CCC2(CCN(Cc3cccc(C#N)c3)CC2)C1=O
InChIInChI=1S/C17H21N3O/c1-19-8-5-17(16(19)21)6-9-20(10-7-17)13-15-4-2-3-14(11-15)12-18/h2-4,11H,5-10,13H2,1H3
InChIKeyTWKUIGFZVFJERT-UHFFFAOYSA-N
XLogP2.00
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566
3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile
CID 62490477
3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 113343968
3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
CID 82148682
3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 3688277
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 77086540
3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile
CID 79687926
3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576424
3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile
CID 24734425
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile
CID 114236948

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile (CID 97385432) is 3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile is CN1CCC2(CCN(Cc3cccc(C#N)c3)CC2)C1=O.
What is the InChIKey of 3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile?
The InChIKey is TWKUIGFZVFJERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-19-8-5-17(16(19)21)6-9-20(10-7-17)13-15-4-2-3-14(11-15)12-18/h2-4,11H,5-10,13H2,1H3.
What are the key properties of 3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile?
3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile has a molecular weight of 283.37 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile is sourced from PubChem (CID 97385432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).