(2S)-4-cyclopropyl-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: 208275
• Molecular Formular: C28H31N3O4
• Molecular Mass: 473.56344
• Monoisotopic Mass: 473.23145649
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CC1)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CC1
• InChI: InChI=1S/C28H31N3O4/c1-16(2)35-22-12-9-17(13-23(22)34-4)20-14-31-24(32)15-30(18-10-11-18)27(33)28(31,3)26-25(20)19-7-5-6-8-21(19)29-26/h5-9,12-13,16,18,20,29H,10-11,14-15H2,1-4H3/t20?,28-/m0/s1
• InChIKey: CFSWMBRBLQDITE-GPIXMLASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cyclopropyl-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)-4-cyclopropyl-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: 164264185
• PubChem CID: 16402165

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0870144
• LogD (pH = 7.4): 3.0870144
• Log P: 3.0870144
• Molar Refractivity: 132.6168 cm^3
• Polarizability: 52.47933 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds