(2S)-4-(3-acetylphenyl)-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: 208181
• Molecular Formular: C29H25N3O4
• Molecular Mass: 479.5265
• Monoisotopic Mass: 479.1845063
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2cc(C(=O)C)ccc2)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C29H25N3O4/c1-17(33)18-9-8-10-19(15-18)32-27(34)29(2)26-25(21-12-4-6-13-23(21)30-26)22(16-31(29)28(32)35)20-11-5-7-14-24(20)36-3/h4-15,22,30H,16H2,1-3H3/t22?,29-/m0/s1
• InChIKey: AXSBAVVUVBDGBU-JKDDQTOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(3-acetylphenyl)-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-(3-acetylphenyl)-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: 164264091
• PubChem CID: 16402118

CALCULATED PROPERTIES

• Acid pKa: 14.861273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9816902
• LogD (pH = 7.4): 3.9816902
• Log P: 3.9816902
• Molar Refractivity: 135.3945 cm^3
• Polarizability: 52.95271 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers & Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds