1-[2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]pentane-1,4-dione

C17H27N3O3 — CID 46992235

IUPAC1-[2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCC2(CC1)N=C(CCC(C)C)NC2=O
InChIInChI=1S/C17H27N3O3/c1-12(2)4-6-14-18-16(23)17(19-14)8-10-20(11-9-17)15(22)7-5-13(3)21/h12H,4-11H2,1-3H3,(H,18,19,23)
InChIKeyAHAHIADJBKJXEE-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.68
Rot. Bonds6

About 1-[2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]pentane-1,4-dione

1-[2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]pentane-1,4-dione (PubChem CID 46992235) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]pentane-1,4-dione
PubChem CID46992235
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-[2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCC2(CC1)N=C(CCC(C)C)NC2=O
InChIInChI=1S/C17H27N3O3/c1-12(2)4-6-14-18-16(23)17(19-14)8-10-20(11-9-17)15(22)7-5-13(3)21/h12H,4-11H2,1-3H3,(H,18,19,23)
InChIKeyAHAHIADJBKJXEE-UHFFFAOYSA-N
XLogP1.68
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]pentane-1,4-dione?
The IUPAC name of 1-[2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]pentane-1,4-dione (CID 46992235) is 1-[2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]pentane-1,4-dione?
The canonical SMILES for 1-[2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1CCC2(CC1)N=C(CCC(C)C)NC2=O.
What is the InChIKey of 1-[2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]pentane-1,4-dione?
The InChIKey is AHAHIADJBKJXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12(2)4-6-14-18-16(23)17(19-14)8-10-20(11-9-17)15(22)7-5-13(3)21/h12H,4-11H2,1-3H3,(H,18,19,23).
What are the key properties of 1-[2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]pentane-1,4-dione?
1-[2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]pentane-1,4-dione has a molecular weight of 321.42 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]pentane-1,4-dione is sourced from PubChem (CID 46992235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).