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

• ChemBase ID: 197185
• Molecular Formular: C24H25N3O5
• Molecular Mass: 435.4724
• Monoisotopic Mass: 435.17942092
• SMILES: N12C(c3c(C[C@@H]1C(=O)N(CC2=O)C)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1N2C(=O)CN(C(=O)[C@H]2Cc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C24H25N3O5/c1-26-12-20(28)27-17(24(26)29)11-15-14-7-5-6-8-16(14)25-21(15)22(27)13-9-18(30-2)23(32-4)19(10-13)31-3/h5-10,17,22,25H,11-12H2,1-4H3/t17-,22?/m1/s1
• InChIKey: HDSPLXCEIFWXMZ-PLEWWHCXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-methyl-2-(3,4,5-trimethoxyphenyl)-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: (8R)-6-methyl-2-(3,4,5-trimethoxyphenyl)-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: 164253095
• PubChem CID: 16398926

CALCULATED PROPERTIES

• Acid pKa: 15.169886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5430931
• LogD (pH = 7.4): 1.5430931
• Log P: 1.5430931
• Molar Refractivity: 117.7043 cm^3
• Polarizability: 46.52324 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds