(2S)-4-benzyl-9-(2-methoxyphenyl)-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: 208770
• Molecular Formular: C29H27N3O3
• Molecular Mass: 465.54298
• Monoisotopic Mass: 465.20524174
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccccc1)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccccc1
• InChI: InChI=1S/C29H27N3O3/c1-29-27-26(21-13-6-8-14-23(21)30-27)22(20-12-7-9-15-24(20)35-2)17-32(29)25(33)18-31(28(29)34)16-19-10-4-3-5-11-19/h3-15,22,30H,16-18H2,1-2H3/t22?,29-/m0/s1
• InChIKey: BACYEXQMORHDNZ-JKDDQTOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-benzyl-9-(2-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
• IUPAC Traditional name: (2S)-4-benzyl-9-(2-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: 164264680
• PubChem CID: 16402419

CALCULATED PROPERTIES

• Acid pKa: 14.90113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7302113
• LogD (pH = 7.4): 3.7302113
• Log P: 3.7302113
• Molar Refractivity: 134.3876 cm^3
• Polarizability: 52.93565 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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