2-(3-methylbutyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C18H28N4O3 — CID 46991451

IUPAC2-(3-methylbutyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(C)CCC1=NC2(CCN(C(=O)CN3CCCC3=O)CC2)C(=O)N1
InChIInChI=1S/C18H28N4O3/c1-13(2)5-6-14-19-17(25)18(20-14)7-10-21(11-8-18)16(24)12-22-9-3-4-15(22)23/h13H,3-12H2,1-2H3,(H,19,20,25)
InChIKeyYOOWEZUZUHTGDM-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.93
Rot. Bonds5

About 2-(3-methylbutyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(3-methylbutyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 46991451) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(3-methylbutyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID46991451
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-(3-methylbutyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(C)CCC1=NC2(CCN(C(=O)CN3CCCC3=O)CC2)C(=O)N1
InChIInChI=1S/C18H28N4O3/c1-13(2)5-6-14-19-17(25)18(20-14)7-10-21(11-8-18)16(24)12-22-9-3-4-15(22)23/h13H,3-12H2,1-2H3,(H,19,20,25)
InChIKeyYOOWEZUZUHTGDM-UHFFFAOYSA-N
XLogP0.93
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(3-methylbutyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 46991451) is 2-(3-methylbutyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(3-methylbutyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(3-methylbutyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CC(C)CCC1=NC2(CCN(C(=O)CN3CCCC3=O)CC2)C(=O)N1.
What is the InChIKey of 2-(3-methylbutyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is YOOWEZUZUHTGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13(2)5-6-14-19-17(25)18(20-14)7-10-21(11-8-18)16(24)12-22-9-3-4-15(22)23/h13H,3-12H2,1-2H3,(H,19,20,25).
What are the key properties of 2-(3-methylbutyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(3-methylbutyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 348.45 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 46991451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).