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

• ChemBase ID: 202714
• Molecular Formular: C35H31N3O3
• Molecular Mass: 541.63894
• Monoisotopic Mass: 541.23654187
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC(c1ccccc1)c1ccccc1)CC2=O)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H31N3O3/c1-41-31-19-11-9-17-26(31)34-33-27(25-16-8-10-18-29(25)36-33)20-30-35(40)37(22-32(39)38(30)34)21-28(23-12-4-2-5-13-23)24-14-6-3-7-15-24/h2-19,28,30,34,36H,20-22H2,1H3/t30-,34?/m0/s1
• InChIKey: SMLXJUQVTGOJPL-LUWJBUJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2,2-diphenylethyl)-2-(2-methoxyphenyl)-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)-6-(2,2-diphenylethyl)-2-(2-methoxyphenyl)-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: 164258624
• PubChem CID: 16400315

CALCULATED PROPERTIES

• Acid pKa: 15.167785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3703465
• LogD (pH = 7.4): 5.3703465
• Log P: 5.3703465
• Molar Refractivity: 158.7121 cm^3
• Polarizability: 62.55712 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds