(3Z)-3-[(4-methoxyphenyl)imino]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

• ChemBase ID: 194493
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: N12C(=O)/C(=N\c3ccc(cc3)OC)/c3c1c(C(CC2(C)C)C)ccc3
• Canonical SMILES: COc1ccc(cc1)/N=C/1\C(=O)N2c3c1cccc3C(CC2(C)C)C
• InChI: InChI=1S/C21H22N2O2/c1-13-12-21(2,3)23-19-16(13)6-5-7-17(19)18(20(23)24)22-14-8-10-15(25-4)11-9-14/h5-11,13H,12H2,1-4H3/b22-18-
• InChIKey: OMBTWUORMCVDFH-PYCFMQQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(4-methoxyphenyl)imino]-9,11,11-trimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-trien-2-one
• IUPAC Traditional name: (3Z)-3-[(4-methoxyphenyl)imino]-9,11,11-trimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-trien-2-one

Database IDs

• PubChem SID: 164250403
• PubChem CID: 3808394

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.288325
• LogD (pH = 7.4): 4.288325
• Log P: 4.288325
• Molar Refractivity: 100.3159 cm^3
• Polarizability: 37.597557 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds