(8S)-6-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 200971
• Molecular Formular: C29H27N3O3
• Molecular Mass: 465.54298
• Monoisotopic Mass: 465.20524174
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(cc1)OC)c1c([nH]3)cccc1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)C)[nH]c2c1cccc2
• InChI: InChI=1S/C29H27N3O3/c1-18-6-5-7-20(14-18)28-27-23(22-8-3-4-9-24(22)30-27)15-25-29(34)31(17-26(33)32(25)28)16-19-10-12-21(35-2)13-11-19/h3-14,25,28,30H,15-17H2,1-2H3/t25-,28?/m0/s1
• InChIKey: JXSXZIYWHWZDKG-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-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: (8S)-6-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-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: 164256881
• PubChem CID: 16399754

CALCULATED PROPERTIES

• Acid pKa: 15.169929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.09633
• LogD (pH = 7.4): 4.09633
• Log P: 4.09633
• Molar Refractivity: 134.4317 cm^3
• Polarizability: 52.855717 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