2-[(2,4-dioxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)methyl]pentanedinitrile

C20H22N4O2 — CID 42955377

IUPAC2-[(2,4-dioxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)methyl]pentanedinitrile
SMILESN#CCCC(C#N)CN1C(=O)NC2(CCC(c3ccccc3)CC2)C1=O
InChIInChI=1S/C20H22N4O2/c21-12-4-5-15(13-22)14-24-18(25)20(23-19(24)26)10-8-17(9-11-20)16-6-2-1-3-7-16/h1-3,6-7,15,17H,4-5,8-11,14H2,(H,23,26)
InChIKeyXQSRAGRCGQNBHH-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.08
Rot. Bonds5

About 2-[(2,4-dioxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)methyl]pentanedinitrile

2-[(2,4-dioxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)methyl]pentanedinitrile (PubChem CID 42955377) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[(2,4-dioxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)methyl]pentanedinitrile.

Molecular Properties

Compound Name2-[(2,4-dioxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)methyl]pentanedinitrile
PubChem CID42955377
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-[(2,4-dioxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)methyl]pentanedinitrile
SMILESN#CCCC(C#N)CN1C(=O)NC2(CCC(c3ccccc3)CC2)C1=O
InChIInChI=1S/C20H22N4O2/c21-12-4-5-15(13-22)14-24-18(25)20(23-19(24)26)10-8-17(9-11-20)16-6-2-1-3-7-16/h1-3,6-7,15,17H,4-5,8-11,14H2,(H,23,26)
InChIKeyXQSRAGRCGQNBHH-UHFFFAOYSA-N
XLogP3.08
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2,4-dioxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)methyl]pentanedinitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)methyl]pentanedinitrile?
The IUPAC name of 2-[(2,4-dioxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)methyl]pentanedinitrile (CID 42955377) is 2-[(2,4-dioxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)methyl]pentanedinitrile.
What is the SMILES notation for 2-[(2,4-dioxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)methyl]pentanedinitrile?
The canonical SMILES for 2-[(2,4-dioxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)methyl]pentanedinitrile is N#CCCC(C#N)CN1C(=O)NC2(CCC(c3ccccc3)CC2)C1=O.
What is the InChIKey of 2-[(2,4-dioxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)methyl]pentanedinitrile?
The InChIKey is XQSRAGRCGQNBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c21-12-4-5-15(13-22)14-24-18(25)20(23-19(24)26)10-8-17(9-11-20)16-6-2-1-3-7-16/h1-3,6-7,15,17H,4-5,8-11,14H2,(H,23,26).
What are the key properties of 2-[(2,4-dioxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)methyl]pentanedinitrile?
2-[(2,4-dioxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)methyl]pentanedinitrile has a molecular weight of 350.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)methyl]pentanedinitrile is sourced from PubChem (CID 42955377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).