7',7',10'-trimethyl-4'-azaspiro[cycloheptane-1,5'-tricyclo[6.3.1.0^{4,12}]dodecane]-1'(12'),8',10'-triene-2',3'-dione

• ChemBase ID: 60678
• Molecular Formular: C20H25NO2
• Molecular Mass: 311.418
• Monoisotopic Mass: 311.18852905
• SMILES: N12C(=O)C(=O)c3c1c(C(CC12CCCCCC1)(C)C)cc(c3)C
• Canonical SMILES: Cc1cc2C(=O)C(=O)N3c2c(c1)C(C)(C)CC13CCCCCC1
• InChI: InChI=1S/C20H25NO2/c1-13-10-14-16-15(11-13)19(2,3)12-20(8-6-4-5-7-9-20)21(16)18(23)17(14)22/h10-11H,4-9,12H2,1-3H3
• InChIKey: PDZHFQIYMYHWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7',7',10'-trimethyl-4'-azaspiro[cycloheptane-1,5'-tricyclo[6.3.1.0^{4,12}]dodecane]-1'(12'),8',10'-triene-2',3'-dione
• IUPAC Traditional name: 7',7',10'-trimethyl-4'-azaspiro[cycloheptane-1,5'-tricyclo[6.3.1.0^{4,12}]dodecane]-1'(12'),8',10'-triene-2',3'-dione
• Synonyms: 6',6',8'-Trimethyl-5',6'-dihydrospiro[cycloheptane -1,4'-pyrrolo[3,2,1-ij]quinoline]-1',2'-dione

Database IDs

• MDL Number: MFCD08087953
• PubChem SID: 162026419
• PubChem CID: 16637245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5681624
• LogD (pH = 7.4): 4.5681624
• Log P: 4.5681624
• Molar Refractivity: 91.0712 cm^3
• Polarizability: 35.083923 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false