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

• ChemBase ID: 202546
• Molecular Formular: C31H31N3O5
• Molecular Mass: 525.59494
• Monoisotopic Mass: 525.22637111
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc(c(cc1)OC)OC)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C31H31N3O5/c1-4-39-25-12-8-6-10-21(25)30-29-22(20-9-5-7-11-23(20)32-29)16-24-31(36)33(18-28(35)34(24)30)17-19-13-14-26(37-2)27(15-19)38-3/h5-15,24,30,32H,4,16-18H2,1-3H3/t24-,30?/m0/s1
• InChIKey: GIGLWDCNAYTEBF-YJJLJQPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(3,4-dimethoxyphenyl)methyl]-2-(2-ethoxyphenyl)-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-[(3,4-dimethoxyphenyl)methyl]-2-(2-ethoxyphenyl)-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: 164258456
• PubChem CID: 16400220

CALCULATED PROPERTIES

• Acid pKa: 15.167773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6243742
• LogD (pH = 7.4): 3.6243742
• Log P: 3.6243742
• Molar Refractivity: 147.0655 cm^3
• Polarizability: 57.95083 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds