8-(3,4-dimethoxyphenyl)-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),2(7),10,12,14,16-hexaen-3-one

• ChemBase ID: 181150
• Molecular Formular: C25H23NO3
• Molecular Mass: 385.45502
• Monoisotopic Mass: 385.1677936
• SMILES: C12=C(C(Nc3c1c1c(cc3)cccc1)c1cc(c(cc1)OC)OC)CCCC2=O
• Canonical SMILES: COc1ccc(cc1OC)C1Nc2ccc3c(c2C2=C1CCCC2=O)cccc3
• InChI: InChI=1S/C25H23NO3/c1-28-21-13-11-16(14-22(21)29-2)25-18-8-5-9-20(27)24(18)23-17-7-4-3-6-15(17)10-12-19(23)26-25/h3-4,6-7,10-14,25-26H,5,8-9H2,1-2H3
• InChIKey: NYGJHZGWSJVISO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3,4-dimethoxyphenyl)-9-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2(7),10,12,14,16-hexaen-3-one
• IUPAC Traditional name: 8-(3,4-dimethoxyphenyl)-9-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2(7),10,12,14,16-hexaen-3-one

Database IDs

• PubChem SID: 164237060
• PubChem CID: 3116327

CALCULATED PROPERTIES

• Acid pKa: 16.10633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.566265
• LogD (pH = 7.4): 4.5664234
• Log P: 4.5664253
• Molar Refractivity: 115.4414 cm^3
• Polarizability: 44.967026 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds