4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile

C23H33N3O — CID 118662229

IUPAC4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CC(=O)N(CCC(C)(C)C#N)C2
InChIInChI=1S/C23H33N3O/c1-21(2,17-24)14-15-26-18-22(16-20(26)27)10-12-23(13-11-22,25(3)4)19-8-6-5-7-9-19/h5-9H,10-16,18H2,1-4H3
InChIKeyCTXKJWFBZDINKO-UHFFFAOYSA-N
MW367.54 g/mol
LogP4.18
Rot. Bonds5

About 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile

4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile (PubChem CID 118662229) has the molecular formula C23H33N3O and a molecular weight of 367.54 g/mol. Its IUPAC name is 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile
PubChem CID118662229
Molecular FormulaC23H33N3O
Molecular Weight367.54 g/mol
Exact Mass367.26
IUPAC Name4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CC(=O)N(CCC(C)(C)C#N)C2
InChIInChI=1S/C23H33N3O/c1-21(2,17-24)14-15-26-18-22(16-20(26)27)10-12-23(13-11-22,25(3)4)19-8-6-5-7-9-19/h5-9H,10-16,18H2,1-4H3
InChIKeyCTXKJWFBZDINKO-UHFFFAOYSA-N
XLogP4.18
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile (CID 118662229) is 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile is CN(C)C1(c2ccccc2)CCC2(CC1)CC(=O)N(CCC(C)(C)C#N)C2.
What is the InChIKey of 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile?
The InChIKey is CTXKJWFBZDINKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O/c1-21(2,17-24)14-15-26-18-22(16-20(26)27)10-12-23(13-11-22,25(3)4)19-8-6-5-7-9-19/h5-9H,10-16,18H2,1-4H3.
What are the key properties of 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile?
4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile has a molecular weight of 367.54 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 118662229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).