3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate;propane

C52H64N2O6S — CID 159545759

About 3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate;propane

3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate;propane (PubChem CID 159545759) has the molecular formula C52H64N2O6S and a molecular weight of 845.16 g/mol. Its IUPAC name is 3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate;propane.

Molecular Properties

• Compound Name: 3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate;propane
• PubChem CID: 159545759
• Molecular Formula: C52H64N2O6S
• Molecular Weight: 845.16 g/mol
• Exact Mass: 844.45
• IUPAC Name: 3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate;propane
• SMILES: CCC.Cc1ccc(-c2cc(C)c(C3=C(O)C4(CCCCC4)NC3=O)cc2C)cc1.Cc1ccc(-c2cc(C)c(C3=C(OS(C)(=O)=O)C4(CCCCC4)NC3=O)cc2C)cc1
• InChI: InChI=1S/C25H29NO4S.C24H27NO2.C3H8/c1-16-8-10-19(11-9-16)20-14-18(3)21(15-17(20)2)22-23(30-31(4,28)29)25(26-24(22)27)12-6-5-7-13-25;1-15-7-9-18(10-8-15)19-13-17(3)20(14-16(19)2)21-22(26)24(25-23(21)27)11-5-4-6-12-24;1-3-2/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,26,27);7-10,13-14,26H,4-6,11-12H2,1-3H3,(H,25,27);3H2,1-2H3
• InChIKey: METWHSCZFFOAJS-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.16
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate;propane?

The IUPAC name of 3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate;propane (CID 159545759) is 3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate;propane.

What is the SMILES notation for 3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate;propane?

The canonical SMILES for 3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate;propane is CCC.Cc1ccc(-c2cc(C)c(C3=C(O)C4(CCCCC4)NC3=O)cc2C)cc1.Cc1ccc(-c2cc(C)c(C3=C(OS(C)(=O)=O)C4(CCCCC4)NC3=O)cc2C)cc1.

What is the InChIKey of 3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate;propane?

The InChIKey is METWHSCZFFOAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S.C24H27NO2.C3H8/c1-16-8-10-19(11-9-16)20-14-18(3)21(15-17(20)2)22-23(30-31(4,28)29)25(26-24(22)27)12-6-5-7-13-25;1-15-7-9-18(10-8-15)19-13-17(3)20(14-16(19)2)21-22(26)24(25-23(21)27)11-5-4-6-12-24;1-3-2/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,26,27);7-10,13-14,26H,4-6,11-12H2,1-3H3,(H,25,27);3H2,1-2H3.

What are the key properties of 3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate;propane?

3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate;propane has a molecular weight of 845.16 g/mol, XLogP of 11.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-[2,5-dimethyl-4-(4-methylphenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate;propane is sourced from PubChem (CID 159545759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).