(2S)-9-(2-methoxyphenyl)-4-[(2-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: 208346
• Molecular Formular: C30H29N3O4
• Molecular Mass: 495.56896
• Monoisotopic Mass: 495.21580642
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(OC)cccc1)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
• InChI: InChI=1S/C30H29N3O4/c1-30-28-27(21-12-5-7-13-23(21)31-28)22(20-11-6-9-15-25(20)37-3)17-33(30)26(34)18-32(29(30)35)16-19-10-4-8-14-24(19)36-2/h4-15,22,31H,16-18H2,1-3H3/t22?,30-/m0/s1
• InChIKey: MIBWZNPNBQFEND-YBJSGSKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-methoxyphenyl)-4-[(2-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-(2-methoxyphenyl)-4-[(2-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: 164264256
• PubChem CID: 16402203

CALCULATED PROPERTIES

• Acid pKa: 14.90113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.57254
• LogD (pH = 7.4): 3.57254
• Log P: 3.57254
• Molar Refractivity: 140.8508 cm^3
• Polarizability: 55.439434 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds