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

• ChemBase ID: 198139
• Molecular Formular: C31H31N3O3
• Molecular Mass: 493.59614
• Monoisotopic Mass: 493.23654187
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCc1ccc(cc1)OC)c1c([nH]2)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C31H31N3O3/c1-37-23-14-11-22(12-15-23)17-18-33-20-29(35)34-27(16-13-21-7-3-2-4-8-21)30-25(19-28(34)31(33)36)24-9-5-6-10-26(24)32-30/h2-12,14-15,27-28,32H,13,16-20H2,1H3/t27?,28-/m0/s1
• InChIKey: GIJRLFHGBLVTPW-CPRJBALCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)-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-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)-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: 164254049
• PubChem CID: 16399109

CALCULATED PROPERTIES

• Acid pKa: 15.280335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6047997
• LogD (pH = 7.4): 4.6047997
• Log P: 4.6047997
• Molar Refractivity: 143.5015 cm^3
• Polarizability: 56.630817 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds