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

C24H22N4O2 — CID 157352514

IUPAC4-[[1-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)N(Cc3ccc(C#N)cc3)C3(CCCCC3)C2=O)cc1
InChIInChI=1S/C24H22N4O2/c25-14-18-4-8-20(9-5-18)16-27-22(29)24(12-2-1-3-13-24)28(23(27)30)17-21-10-6-19(15-26)7-11-21/h4-11H,1-3,12-13,16-17H2
InChIKeyDFNOGSIBYYUTQY-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.10
Rot. Bonds4

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

4-[[1-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile (PubChem CID 157352514) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[[1-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
PubChem CID157352514
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name4-[[1-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)N(Cc3ccc(C#N)cc3)C3(CCCCC3)C2=O)cc1
InChIInChI=1S/C24H22N4O2/c25-14-18-4-8-20(9-5-18)16-27-22(29)24(12-2-1-3-13-24)28(23(27)30)17-21-10-6-19(15-26)7-11-21/h4-11H,1-3,12-13,16-17H2
InChIKeyDFNOGSIBYYUTQY-UHFFFAOYSA-N
XLogP4.10
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)methyl]benzonitrile
CID 118417819
1,3-bis[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 146405663
4-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 2081807
4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile
CID 103551851
4-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]benzonitrile
CID 51547071
4-[[10-oxo-9-(2-phenylethyl)-1,9-diazaspiro[4.5]decan-1-yl]methyl]benzonitrile
CID 162626493
4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile
CID 2398166
4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile
CID 167840346
4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile
CID 7952243
3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 156564776
3-[(3-chlorophenyl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 36658226
4-[(4-tert-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
CID 82148686

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[1-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile (CID 157352514) is 4-[[1-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[1-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile is N#Cc1ccc(CN2C(=O)N(Cc3ccc(C#N)cc3)C3(CCCCC3)C2=O)cc1.
What is the InChIKey of 4-[[1-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The InChIKey is DFNOGSIBYYUTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c25-14-18-4-8-20(9-5-18)16-27-22(29)24(12-2-1-3-13-24)28(23(27)30)17-21-10-6-19(15-26)7-11-21/h4-11H,1-3,12-13,16-17H2.
What are the key properties of 4-[[1-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
4-[[1-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile has a molecular weight of 398.47 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 157352514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).