4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}aniline

• ChemBase ID: 224120
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(N)cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)N
• InChI: InChI=1S/C20H20N2O4/c1-22-8-7-13-9-17-20(26-11-25-17)19(24-2)15(13)10-16(22)18(23)12-3-5-14(21)6-4-12/h3-6,9-10H,7-8,11,21H2,1-2H3
• InChIKey: GMPPIFPXQDEKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}aniline
• IUPAC Traditional name: 4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}aniline

Database IDs

• PubChem SID: 164280030
• PubChem CID: 51052107

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2176404
• LogD (pH = 7.4): 2.2265255
• Log P: 2.2266397
• Molar Refractivity: 100.8113 cm^3
• Polarizability: 37.310814 Å^3
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds