(2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-4-[(3-methoxyphenyl)methyl]-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: 212579
• Molecular Formular: C33H35N3O5
• Molecular Mass: 553.6481
• Monoisotopic Mass: 553.25767124
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(OC)ccc1)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cccc(c1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(c(c1)OC)OC(C)C)cccc3
• InChI: InChI=1S/C33H35N3O5/c1-20(2)41-27-14-13-22(16-28(27)40-5)25-18-36-29(37)19-35(17-21-9-8-10-23(15-21)39-4)32(38)33(36,3)31-30(25)24-11-6-7-12-26(24)34-31/h6-16,20,25,34H,17-19H2,1-5H3/t25?,33-/m0/s1
• InChIKey: XLSRCIMPAAQVFH-ZEWJHAJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-4-[(3-methoxyphenyl)methyl]-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)-4-[(3-methoxyphenyl)methyl]-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: 164268489
• PubChem CID: 16404542

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1882515
• LogD (pH = 7.4): 4.1882515
• Log P: 4.1882515
• Molar Refractivity: 156.4814 cm^3
• Polarizability: 61.636623 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds