(2S)-4-(butan-2-yl)-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: 208568
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C(CC)C)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCC(N1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(c(c1)OC)OC(C)C)cccc3)C
• InChI: InChI=1S/C29H35N3O4/c1-7-18(4)31-16-25(33)32-15-21(19-12-13-23(36-17(2)3)24(14-19)35-6)26-20-10-8-9-11-22(20)30-27(26)29(32,5)28(31)34/h8-14,17-18,21,30H,7,15-16H2,1-6H3/t18?,21?,29-/m0/s1
• InChIKey: IMEHFTTZTMJBMI-KGTPQATISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(butan-2-yl)-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-(sec-butyl)-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: 164264478
• PubChem CID: 16402321

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9173553
• LogD (pH = 7.4): 3.917355
• Log P: 3.9173553
• Molar Refractivity: 139.097 cm^3
• Polarizability: 55.05264 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