(2S)-4-(2-hydroxyethyl)-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: 208687
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCO)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(c(c1)OC)OC(C)C)cccc3
• InChI: InChI=1S/C27H31N3O5/c1-16(2)35-21-10-9-17(13-22(21)34-4)19-14-30-23(32)15-29(11-12-31)26(33)27(30,3)25-24(19)18-7-5-6-8-20(18)28-25/h5-10,13,16,19,28,31H,11-12,14-15H2,1-4H3/t19?,27-/m0/s1
• InChIKey: DUVCCHFHFOJXBJ-NZVRHLSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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: 164264597
• PubChem CID: 16402374

CALCULATED PROPERTIES

• Acid pKa: 14.818284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9313478
• LogD (pH = 7.4): 1.9313477
• Log P: 1.9313478
• Molar Refractivity: 131.6979 cm^3
• Polarizability: 51.98645 Å^3
• Polar Surface Area: 95.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds