(8S)-6-[(4-methylphenyl)methyl]-2-[4-(propan-2-yl)phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 197957
• Molecular Formular: C31H31N3O2
• Molecular Mass: 477.59674
• Monoisotopic Mass: 477.24162725
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2ccc(cc2)C)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C31H31N3O2/c1-19(2)22-12-14-23(15-13-22)30-29-25(24-6-4-5-7-26(24)32-29)16-27-31(36)33(18-28(35)34(27)30)17-21-10-8-20(3)9-11-21/h4-15,19,27,30,32H,16-18H2,1-3H3/t27-,30?/m0/s1
• InChIKey: QVJQXVOPWZQHPZ-CEBUJLNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(4-methylphenyl)methyl]-2-[4-(propan-2-yl)phenyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(4-isopropylphenyl)-6-[(4-methylphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164253867
• PubChem CID: 16399075

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4990106
• LogD (pH = 7.4): 5.4990106
• Log P: 5.4990106
• Molar Refractivity: 142.1593 cm^3
• Polarizability: 55.81591 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds