(8S)-2-(2,3-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: 198961
• 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)c1c(c(OC)ccc1)OC
• Canonical SMILES: COCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O5/c1-31-12-11-27-14-21(29)28-19(25(27)30)13-17-15-7-4-5-9-18(15)26-22(17)23(28)16-8-6-10-20(32-2)24(16)33-3/h4-10,19,23,26H,11-14H2,1-3H3/t19-,23?/m0/s1
• InChIKey: FBGWZWQCXNNUPZ-HSTJUUNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,3-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-(2,3-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: 164254871
• PubChem CID: 16399301

CALCULATED PROPERTIES

• Acid pKa: 15.167744
• 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: 48.37778 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