(8S)-2-(2,5-dimethoxyphenyl)-6-(4-methylcyclohexyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 200292
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCC(CC1)C)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCC(CC1)C)OC
• InChI: InChI=1S/C29H33N3O4/c1-17-8-10-18(11-9-17)31-16-26(33)32-24(29(31)34)15-21-20-6-4-5-7-23(20)30-27(21)28(32)22-14-19(35-2)12-13-25(22)36-3/h4-7,12-14,17-18,24,28,30H,8-11,15-16H2,1-3H3/t17?,18?,24-,28?/m0/s1
• InChIKey: UIJRIVDBSAZYHG-VXVSSJAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,5-dimethoxyphenyl)-6-(4-methylcyclohexyl)-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)-2-(2,5-dimethoxyphenyl)-6-(4-methylcyclohexyl)-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: 164256202
• PubChem CID: 16399606

CALCULATED PROPERTIES

• Acid pKa: 15.167742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.787054
• LogD (pH = 7.4): 3.787054
• Log P: 3.787054
• Molar Refractivity: 136.8039 cm^3
• Polarizability: 54.3192 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