(2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 209952
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCC)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(c(c1)OC)OC(C)C)cccc3
• InChI: InChI=1S/C28H33N3O4/c1-6-13-30-16-24(32)31-15-20(18-11-12-22(35-17(2)3)23(14-18)34-5)25-19-9-7-8-10-21(19)29-26(25)28(31,4)27(30)33/h7-12,14,17,20,29H,6,13,15-16H2,1-5H3/t20?,28-/m0/s1
• InChIKey: ANUGQSADVCDYNU-GPIXMLASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-2-methyl-4-propyl-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-propyl-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: 164265862
• PubChem CID: 16403041

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.50078
• LogD (pH = 7.4): 3.50078
• Log P: 3.50078
• Molar Refractivity: 134.6782 cm^3
• Polarizability: 53.20963 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds