(8S)-6-cyclopropyl-2-(2,5-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 199351
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CC1)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CC1)OC
• InChI: InChI=1S/C25H25N3O4/c1-31-15-9-10-21(32-2)18(11-15)24-23-17(16-5-3-4-6-19(16)26-23)12-20-25(30)27(14-7-8-14)13-22(29)28(20)24/h3-6,9-11,14,20,24,26H,7-8,12-13H2,1-2H3/t20-,24?/m0/s1
• InChIKey: OJSCJLOPQMJADX-QHELBMECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclopropyl-2-(2,5-dimethoxyphenyl)-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-cyclopropyl-2-(2,5-dimethoxyphenyl)-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: 164255261
• PubChem CID: 16399382

CALCULATED PROPERTIES

• Acid pKa: 15.167742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.166329
• LogD (pH = 7.4): 2.166329
• Log P: 2.166329
• Molar Refractivity: 118.4523 cm^3
• Polarizability: 46.95105 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