8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C20H33N3O3 — CID 50954841

IUPAC8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(C)CCC1=NC2(CCN(C(=O)C3CCOC(C)(C)C3)CC2)C(=O)N1
InChIInChI=1S/C20H33N3O3/c1-14(2)5-6-16-21-18(25)20(22-16)8-10-23(11-9-20)17(24)15-7-12-26-19(3,4)13-15/h14-15H,5-13H2,1-4H3,(H,21,22,25)
InChIKeyKDYBHENTYNOULR-UHFFFAOYSA-N
MW363.50 g/mol
LogP2.52
Rot. Bonds4

About 8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 50954841) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID50954841
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(C)CCC1=NC2(CCN(C(=O)C3CCOC(C)(C)C3)CC2)C(=O)N1
InChIInChI=1S/C20H33N3O3/c1-14(2)5-6-16-21-18(25)20(22-16)8-10-23(11-9-20)17(24)15-7-12-26-19(3,4)13-15/h14-15H,5-13H2,1-4H3,(H,21,22,25)
InChIKeyKDYBHENTYNOULR-UHFFFAOYSA-N
XLogP2.52
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 50954841) is 8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CC(C)CCC1=NC2(CCN(C(=O)C3CCOC(C)(C)C3)CC2)C(=O)N1.
What is the InChIKey of 8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is KDYBHENTYNOULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-14(2)5-6-16-21-18(25)20(22-16)8-10-23(11-9-20)17(24)15-7-12-26-19(3,4)13-15/h14-15H,5-13H2,1-4H3,(H,21,22,25).
What are the key properties of 8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 363.50 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-dimethyloxane-4-carbonyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 50954841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).