3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile

C24H26N4O — CID 15982303

IUPAC3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile
SMILESCN1C(=O)C2(CCCCC2)C(C)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N
InChIInChI=1S/C24H26N4O/c1-23(24(12-4-3-5-13-24)21(29)28(2)22(26)27-23)20-11-7-10-19(15-20)18-9-6-8-17(14-18)16-25/h6-11,14-15H,3-5,12-13H2,1-2H3,(H2,26,27)
InChIKeyABZJTZVGGUUSIQ-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.18
Rot. Bonds2

About 3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile

3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile (PubChem CID 15982303) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile
PubChem CID15982303
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile
SMILESCN1C(=O)C2(CCCCC2)C(C)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N
InChIInChI=1S/C24H26N4O/c1-23(24(12-4-3-5-13-24)21(29)28(2)22(26)27-23)20-11-7-10-19(15-20)18-9-6-8-17(14-18)16-25/h6-11,14-15H,3-5,12-13H2,1-2H3,(H2,26,27)
InChIKeyABZJTZVGGUUSIQ-UHFFFAOYSA-N
XLogP4.18
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile?
The IUPAC name of 3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile (CID 15982303) is 3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile is CN1C(=O)C2(CCCCC2)C(C)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N.
What is the InChIKey of 3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile?
The InChIKey is ABZJTZVGGUUSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c1-23(24(12-4-3-5-13-24)21(29)28(2)22(26)27-23)20-11-7-10-19(15-20)18-9-6-8-17(14-18)16-25/h6-11,14-15H,3-5,12-13H2,1-2H3,(H2,26,27).
What are the key properties of 3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile?
3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile has a molecular weight of 386.50 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile is sourced from PubChem (CID 15982303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).