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

• ChemBase ID: 210029
• Molecular Formular: C28H25N3O3
• Molecular Mass: 451.5164
• Monoisotopic Mass: 451.18959168
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(cc2)C)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccc(cc1)C
• InChI: InChI=1S/C28H25N3O3/c1-17-12-14-18(15-13-17)31-26(32)28(2)25-24(20-9-4-6-10-22(20)29-25)21(16-30(28)27(31)33)19-8-5-7-11-23(19)34-3/h4-15,21,29H,16H2,1-3H3/t21?,28-/m0/s1
• InChIKey: ZCVCEPOADZQOBI-QVWGJOIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-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)-8-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-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: 164265939
• PubChem CID: 16403075

CALCULATED PROPERTIES

• Acid pKa: 14.899626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9374638
• LogD (pH = 7.4): 4.9374638
• Log P: 4.9374638
• Molar Refractivity: 130.0329 cm^3
• Polarizability: 50.99535 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds