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

• ChemBase ID: 195488
• Molecular Formular: C28H25N3O3
• Molecular Mass: 451.5164
• Monoisotopic Mass: 451.18959168
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2ccccc2)Cc2c(C1c1ccc(cc1)OC)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C28H25N3O3/c1-34-20-13-11-19(12-14-20)27-26-22(21-9-5-6-10-23(21)29-26)15-24-28(33)30(17-25(32)31(24)27)16-18-7-3-2-4-8-18/h2-14,24,27,29H,15-17H2,1H3/t24-,27?/m0/s1
• InChIKey: YAVNDYNYFZYWNJ-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-benzyl-2-(4-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-benzyl-2-(4-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: 164251398
• PubChem CID: 16398589

CALCULATED PROPERTIES

• Acid pKa: 15.169931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5829086
• LogD (pH = 7.4): 3.5829086
• Log P: 3.5829086
• Molar Refractivity: 129.3905 cm^3
• Polarizability: 51.089897 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds