(15R)-13-(2-phenylethyl)-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 197106
• Molecular Formular: C30H29N3O2
• Molecular Mass: 463.57016
• Monoisotopic Mass: 463.22597718
• SMILES: N1(C(=O)N2[C@@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)N2[C@@H]1Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C30H29N3O2/c1-19(2)21-12-14-22(15-13-21)28-27-24(23-10-6-7-11-25(23)31-27)18-26-29(34)32(30(35)33(26)28)17-16-20-8-4-3-5-9-20/h3-15,19,26,28,31H,16-18H2,1-2H3/t26-,28?/m1/s1
• InChIKey: GKXZDNODYYKUKV-HSLSYKTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15R)-13-(2-phenylethyl)-10-[4-(propan-2-yl)phenyl]-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: (15R)-10-(4-isopropylphenyl)-13-(2-phenylethyl)-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: 164253016
• PubChem CID: 16398912

CALCULATED PROPERTIES

• Acid pKa: 14.665642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.0345964
• LogD (pH = 7.4): 6.0345964
• Log P: 6.0345964
• Molar Refractivity: 137.3122 cm^3
• Polarizability: 54.05193 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds