(2S)-4-benzyl-8-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 208838
• Molecular Formular: C28H25N3O3
• Molecular Mass: 451.5164
• Monoisotopic Mass: 451.18959168
• SMILES: [C@@]12(N(C(=O)N(C2=O)Cc2ccccc2)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccccc1
• InChI: InChI=1S/C28H25N3O3/c1-28-25-24(20-13-6-8-14-22(20)29-25)21(19-12-7-9-15-23(19)34-2)17-31(28)27(33)30(26(28)32)16-18-10-4-3-5-11-18/h3-15,21,29H,16-17H2,1-2H3/t21?,28-/m0/s1
• InChIKey: MPTSIRRPMCINFO-QVWGJOIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-benzyl-8-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-4-benzyl-8-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164264748
• PubChem CID: 16402458

CALCULATED PROPERTIES

• Acid pKa: 14.899919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.490557
• LogD (pH = 7.4): 4.490557
• Log P: 4.490557
• Molar Refractivity: 129.8267 cm^3
• Polarizability: 51.09081 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