2-(4-chlorophenyl)-6-[(3-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 201078
• Molecular Formular: C28H24ClN3O3
• Molecular Mass: 485.96146
• Monoisotopic Mass: 485.15061932
• SMILES: N12C(C(=O)N(CC2=O)Cc2cc(OC)ccc2)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(=O)N2C(C1=O)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C28H24ClN3O3/c1-35-20-6-4-5-17(13-20)15-31-16-25(33)32-24(28(31)34)14-22-21-7-2-3-8-23(21)30-26(22)27(32)18-9-11-19(29)12-10-18/h2-13,24,27,30H,14-16H2,1H3
• InChIKey: BCTRALXEAARMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-6-[(3-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: 2-(4-chlorophenyl)-6-[(3-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164256988
• PubChem CID: 3560426

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1869535
• LogD (pH = 7.4): 4.1869535
• Log P: 4.1869535
• Molar Refractivity: 134.1953 cm^3
• Polarizability: 52.93327 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds