3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile

C22H31N3O — CID 118662153

IUPAC3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CCN(C(=O)C(C)(C)C#N)C2)CC1
InChIInChI=1S/C22H31N3O/c1-20(2,16-23)19(26)25-15-14-21(17-25)10-12-22(13-11-21,24(3)4)18-8-6-5-7-9-18/h5-9H,10-15,17H2,1-4H3
InChIKeyDFKZPPHVIDEAGA-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.79
Rot. Bonds3

About 3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile

3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 118662153) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile
PubChem CID118662153
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CCN(C(=O)C(C)(C)C#N)C2)CC1
InChIInChI=1S/C22H31N3O/c1-20(2,16-23)19(26)25-15-14-21(17-25)10-12-22(13-11-21,24(3)4)18-8-6-5-7-9-18/h5-9H,10-15,17H2,1-4H3
InChIKeyDFKZPPHVIDEAGA-UHFFFAOYSA-N
XLogP3.79
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile 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 3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile?
The IUPAC name of 3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile (CID 118662153) is 3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile is CN(C)C1(c2ccccc2)CCC2(CCN(C(=O)C(C)(C)C#N)C2)CC1.
What is the InChIKey of 3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is DFKZPPHVIDEAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-20(2,16-23)19(26)25-15-14-21(17-25)10-12-22(13-11-21,24(3)4)18-8-6-5-7-9-18/h5-9H,10-15,17H2,1-4H3.
What are the key properties of 3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile?
3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 353.51 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 118662153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).