(15S)-13-(4-ethoxyphenyl)-10-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 204157
• Molecular Formular: C28H25N3O3
• Molecular Mass: 451.5164
• Monoisotopic Mass: 451.18959168
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(ccc2)C)[nH]c2c1cccc2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C28H25N3O3/c1-3-34-20-13-11-19(12-14-20)30-27(32)24-16-22-21-9-4-5-10-23(21)29-25(22)26(31(24)28(30)33)18-8-6-7-17(2)15-18/h4-15,24,26,29H,3,16H2,1-2H3/t24-,26?/m0/s1
• InChIKey: YJOGZWYTQBWFNM-QSAPEBAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(4-ethoxyphenyl)-10-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-(4-ethoxyphenyl)-10-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164260067
• PubChem CID: 16401072

CALCULATED PROPERTIES

• Acid pKa: 12.928362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1469693
• LogD (pH = 7.4): 5.146968
• Log P: 5.1469693
• Molar Refractivity: 129.7844 cm^3
• Polarizability: 50.99414 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds