3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile

C16H18N4O2 — CID 82148682

IUPAC3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
SMILESCN1CCC2(CC1)NC(=O)N(Cc1cccc(C#N)c1)C2=O
InChIInChI=1S/C16H18N4O2/c1-19-7-5-16(6-8-19)14(21)20(15(22)18-16)11-13-4-2-3-12(9-13)10-17/h2-4,9H,5-8,11H2,1H3,(H,18,22)
InChIKeyFCVMHJMJEGKEEZ-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.07
Rot. Bonds2

About 3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile

3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile (PubChem CID 82148682) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
PubChem CID82148682
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
SMILESCN1CCC2(CC1)NC(=O)N(Cc1cccc(C#N)c1)C2=O
InChIInChI=1S/C16H18N4O2/c1-19-7-5-16(6-8-19)14(21)20(15(22)18-16)11-13-4-2-3-12(9-13)10-17/h2-4,9H,5-8,11H2,1H3,(H,18,22)
InChIKeyFCVMHJMJEGKEEZ-UHFFFAOYSA-N
XLogP1.07
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
CID 62850026
3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
CID 24693226
3-[(4,4-dicyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
CID 60619510
3-[[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7618742
3-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propanenitrile
CID 82148650
3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 66067693
3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 97385432
3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 156564776
3-(1-benzyl-4-methyl-2,5-dioxoimidazolidin-4-yl)benzonitrile
CID 47092850
3-[1-[(3-fluorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 51106033
3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 60976545
3-[(3-chlorophenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 2527738

Frequently Asked Questions

What is the IUPAC name of 3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile?
The IUPAC name of 3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile (CID 82148682) is 3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile is CN1CCC2(CC1)NC(=O)N(Cc1cccc(C#N)c1)C2=O.
What is the InChIKey of 3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile?
The InChIKey is FCVMHJMJEGKEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-19-7-5-16(6-8-19)14(21)20(15(22)18-16)11-13-4-2-3-12(9-13)10-17/h2-4,9H,5-8,11H2,1H3,(H,18,22).
What are the key properties of 3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile?
3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile has a molecular weight of 298.35 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile is sourced from PubChem (CID 82148682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).