3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one

C20H26BrNO3 — CID 59533771

IUPAC3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCc1cc(C)cc(Br)c1C1=C(O)C2(CCC(C)(OC)CC2)NC1=O
InChIInChI=1S/C20H26BrNO3/c1-5-13-10-12(2)11-14(21)15(13)16-17(23)20(22-18(16)24)8-6-19(3,25-4)7-9-20/h10-11,23H,5-9H2,1-4H3,(H,22,24)
InChIKeyTZZOSIXUUWWIBI-UHFFFAOYSA-N
MW408.34 g/mol
LogP4.44
Rot. Bonds3

About 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one

3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 59533771) has the molecular formula C20H26BrNO3 and a molecular weight of 408.34 g/mol. Its IUPAC name is 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID59533771
Molecular FormulaC20H26BrNO3
Molecular Weight408.34 g/mol
Exact Mass407.11
IUPAC Name3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCc1cc(C)cc(Br)c1C1=C(O)C2(CCC(C)(OC)CC2)NC1=O
InChIInChI=1S/C20H26BrNO3/c1-5-13-10-12(2)11-14(21)15(13)16-17(23)20(22-18(16)24)8-6-19(3,25-4)7-9-20/h10-11,23H,5-9H2,1-4H3,(H,22,24)
InChIKeyTZZOSIXUUWWIBI-UHFFFAOYSA-N
XLogP4.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-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 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one (CID 59533771) is 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one is CCc1cc(C)cc(Br)c1C1=C(O)C2(CCC(C)(OC)CC2)NC1=O.
What is the InChIKey of 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is TZZOSIXUUWWIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO3/c1-5-13-10-12(2)11-14(21)15(13)16-17(23)20(22-18(16)24)8-6-19(3,25-4)7-9-20/h10-11,23H,5-9H2,1-4H3,(H,22,24).
What are the key properties of 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one?
3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 408.34 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 59533771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).