(2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-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: 209336
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: [C@]12(c3c(C(CN1C(=O)CNC2=O)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1CN2C(=O)CNC(=O)[C@@]2(c2c1c1ccccc1[nH]2)C
• InChI: InChI=1S/C25H27N3O4/c1-14(2)32-19-10-9-15(11-20(19)31-4)17-13-28-21(29)12-26-24(30)25(28,3)23-22(17)16-7-5-6-8-18(16)27-23/h5-11,14,17,27H,12-13H2,1-4H3,(H,26,30)/t17?,25-/m0/s1
• InChIKey: KFVWQIQQWWBBJN-HHPDBAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-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)-9-(4-isopropoxy-3-methoxyphenyl)-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: 164265246
• PubChem CID: 16402724

CALCULATED PROPERTIES

• Acid pKa: 10.969052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3977726
• LogD (pH = 7.4): 2.39767
• Log P: 2.3977737
• Molar Refractivity: 120.5089 cm^3
• Polarizability: 47.682285 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds