3-(2-butyl-4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-3-oxopropanenitrile

C17H26N4O2 — CID 170592019

IUPAC3-(2-butyl-4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-3-oxopropanenitrile
SMILESCCCCC1=NC2(CCN(C(=O)CC#N)CC2)C(=O)N1C(C)C
InChIInChI=1S/C17H26N4O2/c1-4-5-6-14-19-17(16(23)21(14)13(2)3)8-11-20(12-9-17)15(22)7-10-18/h13H,4-9,11-12H2,1-3H3
InChIKeyIVRDKUVTYIISBR-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.10
Rot. Bonds5

About 3-(2-butyl-4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-3-oxopropanenitrile

3-(2-butyl-4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-3-oxopropanenitrile (PubChem CID 170592019) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-(2-butyl-4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-butyl-4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-3-oxopropanenitrile
PubChem CID170592019
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name3-(2-butyl-4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-3-oxopropanenitrile
SMILESCCCCC1=NC2(CCN(C(=O)CC#N)CC2)C(=O)N1C(C)C
InChIInChI=1S/C17H26N4O2/c1-4-5-6-14-19-17(16(23)21(14)13(2)3)8-11-20(12-9-17)15(22)7-10-18/h13H,4-9,11-12H2,1-3H3
InChIKeyIVRDKUVTYIISBR-UHFFFAOYSA-N
XLogP2.10
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170411849
2-Butyl-3-ethyl-8-(2-fluoro-2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592013
2-Butyl-8-(2,2-difluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592065
2-Butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane
CID 170592101
2-Butyl-8-(2,2-difluoropropanoyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592433
2-Butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592472
2-Butyl-8-(2-fluoro-2-methylpropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592509
2-Butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592102
2-Butyl-3-ethyl-8-(1-fluorocyclopropanecarbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592209
2-Butyl-8-(3-fluoropropanoyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592411
2-Butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592508
N-{1-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)carbonyl]-2-methylpropyl}acetamide
CID 46982582

Frequently Asked Questions

What is the IUPAC name of 3-(2-butyl-4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-butyl-4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-3-oxopropanenitrile (CID 170592019) is 3-(2-butyl-4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-butyl-4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-butyl-4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-3-oxopropanenitrile is CCCCC1=NC2(CCN(C(=O)CC#N)CC2)C(=O)N1C(C)C.
What is the InChIKey of 3-(2-butyl-4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-3-oxopropanenitrile?
The InChIKey is IVRDKUVTYIISBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-4-5-6-14-19-17(16(23)21(14)13(2)3)8-11-20(12-9-17)15(22)7-10-18/h13H,4-9,11-12H2,1-3H3.
What are the key properties of 3-(2-butyl-4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-3-oxopropanenitrile?
3-(2-butyl-4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-3-oxopropanenitrile has a molecular weight of 318.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyl-4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-3-oxopropanenitrile is sourced from PubChem (CID 170592019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).