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

• ChemBase ID: 199183
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)Cc3cc(c(cc3)OC)OC)C2C)c2c([nH]1)cccc2
• Canonical SMILES: COc1cc(ccc1OC)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O4/c1-14-23-17(16-6-4-5-7-18(16)25-23)11-19-24(29)26(13-22(28)27(14)19)12-15-8-9-20(30-2)21(10-15)31-3/h4-10,14,19,25H,11-13H2,1-3H3/t14?,19-/m0/s1
• InChIKey: TWFPAKJBNFOJBG-PKDNWHCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(3,4-dimethoxyphenyl)methyl]-2-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)-6-[(3,4-dimethoxyphenyl)methyl]-2-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: 164255093
• PubChem CID: 16399346

CALCULATED PROPERTIES

• Acid pKa: 15.286978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0575724
• LogD (pH = 7.4): 2.0575724
• Log P: 2.0575724
• Molar Refractivity: 115.9897 cm^3
• Polarizability: 45.841854 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