2-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzonitrile

C17H19N3O2 — CID 3984831

IUPAC2-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzonitrile
SMILESCC1CCCCC12NC(=O)N(Cc1ccccc1C#N)C2=O
InChIInChI=1S/C17H19N3O2/c1-12-6-4-5-9-17(12)15(21)20(16(22)19-17)11-14-8-3-2-7-13(14)10-18/h2-3,7-8,12H,4-6,9,11H2,1H3,(H,19,22)
InChIKeySOIZEVXSILTZTP-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.56
Rot. Bonds2

About 2-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzonitrile

2-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzonitrile (PubChem CID 3984831) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzonitrile
PubChem CID3984831
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name2-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzonitrile
SMILESCC1CCCCC12NC(=O)N(Cc1ccccc1C#N)C2=O
InChIInChI=1S/C17H19N3O2/c1-12-6-4-5-9-17(12)15(21)20(16(22)19-17)11-14-8-3-2-7-13(14)10-18/h2-3,7-8,12H,4-6,9,11H2,1H3,(H,19,22)
InChIKeySOIZEVXSILTZTP-UHFFFAOYSA-N
XLogP2.56
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S,6S)-6-methyl-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7265698
(5R,6S)-6-methyl-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7265700
4-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 2081807
2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetonitrile
CID 51459819
(5S,6R)-3-[(2,5-dimethylphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7181629
3-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17423916
(5S,6R)-3-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31910628
(5R,6R)-6-methyl-3-[(3-methylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 40898355
(5R,6S)-3-[(2,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8572012
methyl-[[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(2-methylphenyl)methyl]azanium
CID 11924327
(5S,6S)-3-[(2,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8572009
(5R,6S)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7703185

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzonitrile?
The IUPAC name of 2-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzonitrile (CID 3984831) is 2-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzonitrile is CC1CCCCC12NC(=O)N(Cc1ccccc1C#N)C2=O.
What is the InChIKey of 2-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzonitrile?
The InChIKey is SOIZEVXSILTZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-12-6-4-5-9-17(12)15(21)20(16(22)19-17)11-14-8-3-2-7-13(14)10-18/h2-3,7-8,12H,4-6,9,11H2,1H3,(H,19,22).
What are the key properties of 2-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzonitrile?
2-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzonitrile has a molecular weight of 297.36 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzonitrile is sourced from PubChem (CID 3984831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).