(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 190951
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN2CC(=O)N3[C@@](C2=O)(C)c2[nH]c4c(c2CC3)cccc4)ccc1OC
• InChI: InChI=1S/C25H27N3O4/c1-25-23-18(17-6-4-5-7-19(17)26-23)11-13-28(25)22(29)15-27(24(25)30)12-10-16-8-9-20(31-2)21(14-16)32-3/h4-9,14,26H,10-13,15H2,1-3H3/t25-/m0/s1
• InChIKey: SBCIWWDMTLKQBA-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164246861
• PubChem CID: 6570115

CALCULATED PROPERTIES

• Acid pKa: 15.005493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3624244
• LogD (pH = 7.4): 2.3624244
• Log P: 2.3624244
• Molar Refractivity: 121.0392 cm^3
• Polarizability: 47.684536 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds