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

• ChemBase ID: 198742
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C23H23N3O4/c1-25-12-20(27)26-17(23(25)28)11-15-14-6-4-5-7-16(14)24-21(15)22(26)13-8-9-18(29-2)19(10-13)30-3/h4-10,17,22,24H,11-12H2,1-3H3/t17-,22?/m0/s1
• InChIKey: GBMDCLKOZOHTBK-LBOXEOMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3,4-dimethoxyphenyl)-6-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: (8S)-2-(3,4-dimethoxyphenyl)-6-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: 164254652
• PubChem CID: 16399242

CALCULATED PROPERTIES

• Acid pKa: 15.16992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7007643
• LogD (pH = 7.4): 1.7007643
• Log P: 1.7007643
• Molar Refractivity: 111.2411 cm^3
• Polarizability: 43.99865 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds