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

• ChemBase ID: 201436
• Molecular Formular: C28H31N3O4
• Molecular Mass: 473.56344
• Monoisotopic Mass: 473.23145649
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCCC1)c1c([nH]3)cccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCCC1
• InChI: InChI=1S/C28H31N3O4/c1-34-18-12-13-20(24(14-18)35-2)27-26-21(19-10-6-7-11-22(19)29-26)15-23-28(33)30(16-25(32)31(23)27)17-8-4-3-5-9-17/h6-7,10-14,17,23,27,29H,3-5,8-9,15-16H2,1-2H3/t23-,27?/m0/s1
• InChIKey: QMPLYLVKBVFWIO-DCCUJTHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclohexyl-2-(2,4-dimethoxyphenyl)-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-cyclohexyl-2-(2,4-dimethoxyphenyl)-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: 164257346
• PubChem CID: 16399847

CALCULATED PROPERTIES

• Acid pKa: 15.167777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5000348
• LogD (pH = 7.4): 3.5000348
• Log P: 3.5000348
• Molar Refractivity: 132.2553 cm^3
• Polarizability: 52.477592 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds