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

• ChemBase ID: 199975
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCOC)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O5/c1-31-11-10-27-14-22(29)28-19(25(27)30)13-17-16-6-4-5-7-18(16)26-23(17)24(28)15-8-9-20(32-2)21(12-15)33-3/h4-9,12,19,24,26H,10-11,13-14H2,1-3H3/t19-,24?/m0/s1
• InChIKey: XLFXKEORUZCZNB-XGLRFROISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3,4-dimethoxyphenyl)-6-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 164255885
• PubChem CID: 16399526

CALCULATED PROPERTIES

• Acid pKa: 15.169905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6537888
• LogD (pH = 7.4): 1.6537888
• Log P: 1.6537888
• Molar Refractivity: 122.2846 cm^3
• Polarizability: 48.377502 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds