(2S)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 203758
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)Cc1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C25H27N3O5/c1-25-23-17(16-7-5-6-8-18(16)26-23)9-10-28(25)21(29)14-27(24(25)30)13-15-11-19(31-2)22(33-4)20(12-15)32-3/h5-8,11-12,26H,9-10,13-14H2,1-4H3/t25-/m0/s1
• InChIKey: FVRVQYRNEINPRW-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-4-[(3,4,5-trimethoxyphenyl)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)-2-methyl-4-[(3,4,5-trimethoxyphenyl)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: 164259668
• PubChem CID: 6571383

CALCULATED PROPERTIES

• Acid pKa: 15.005488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9160919
• LogD (pH = 7.4): 1.9160919
• Log P: 1.9160919
• Molar Refractivity: 122.7474 cm^3
• Polarizability: 48.363613 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds