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

• ChemBase ID: 202216
• Molecular Formular: C29H27N3O2
• Molecular Mass: 449.54358
• Monoisotopic Mass: 449.21032712
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(cc1)C)c1c([nH]3)cccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)C)[nH]c2c1cccc2
• InChI: InChI=1S/C29H27N3O2/c1-18-10-12-20(13-11-18)16-31-17-26(33)32-25(29(31)34)15-23-22-8-3-4-9-24(22)30-27(23)28(32)21-7-5-6-19(2)14-21/h3-14,25,28,30H,15-17H2,1-2H3/t25-,28?/m0/s1
• InChIKey: YBYVPVNHTMOOIJ-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-methylphenyl)-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
• IUPAC Traditional name: (8S)-2-(3-methylphenyl)-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: 164258126
• PubChem CID: 16400025

CALCULATED PROPERTIES

• Acid pKa: 15.169929
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7674227
• LogD (pH = 7.4): 4.7674227
• Log P: 4.7674227
• Molar Refractivity: 133.0097 cm^3
• Polarizability: 52.125942 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds