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

• ChemBase ID: 202538
• Molecular Formular: C30H23N3O2
• Molecular Mass: 457.52252
• Monoisotopic Mass: 457.17902699
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1cccc2c1cccc2
• InChI: InChI=1S/C30H23N3O2/c1-18-13-15-20(16-14-18)28-27-23(22-10-4-5-11-24(22)31-27)17-26-29(34)33(30(35)32(26)28)25-12-6-8-19-7-2-3-9-21(19)25/h2-16,26,28,31H,17H2,1H3/t26-,28?/m0/s1
• InChIKey: UIZUGQIELHSVQP-QODXOHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-10-(4-methylphenyl)-13-(naphthalen-1-yl)-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)-10-(4-methylphenyl)-13-(naphthalen-1-yl)-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: 164258448
• PubChem CID: 16400214

CALCULATED PROPERTIES

• Acid pKa: 12.92381
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.9373093
• LogD (pH = 7.4): 5.9373083
• Log P: 5.9373093
• Molar Refractivity: 135.0228 cm^3
• Polarizability: 54.226227 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds