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

• ChemBase ID: 212450
• Molecular Formular: C34H37N3O4
• Molecular Mass: 551.67528
• Monoisotopic Mass: 551.27840668
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCc1ccccc1)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)CCCc1ccccc1
• InChI: InChI=1S/C34H37N3O4/c1-22(2)41-28-17-16-24(19-29(28)40-4)26-20-37-30(38)21-36(18-10-13-23-11-6-5-7-12-23)33(39)34(37,3)32-31(26)25-14-8-9-15-27(25)35-32/h5-9,11-12,14-17,19,22,26,35H,10,13,18,20-21H2,1-4H3/t26?,34-/m0/s1
• InChIKey: TWKZZAJEHWCSSH-BFZOCEIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-2-methyl-4-(3-phenylpropyl)-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-(3-phenylpropyl)-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: 164268360
• PubChem CID: 16404466

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0791526
• LogD (pH = 7.4): 5.0791526
• Log P: 5.0791526
• Molar Refractivity: 159.3742 cm^3
• Polarizability: 62.819134 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds