(8S)-6-[(4-methoxyphenyl)methyl]-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: 196046
• Molecular Formular: C30H29N3O3
• Molecular Mass: 479.56956
• Monoisotopic Mass: 479.2208918
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)Cc1ccc(cc1)OC)c1c([nH]2)cccc1
• Canonical SMILES: COc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C30H29N3O3/c1-36-22-14-11-21(12-15-22)18-32-19-28(34)33-26(16-13-20-7-3-2-4-8-20)29-24(17-27(33)30(32)35)23-9-5-6-10-25(23)31-29/h2-12,14-15,26-27,31H,13,16-19H2,1H3/t26?,27-/m0/s1
• InChIKey: BBUMANDKAOOTBQ-GEVKEYJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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: 164251956
• PubChem CID: 16398708

CALCULATED PROPERTIES

• Acid pKa: 15.280319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3161387
• LogD (pH = 7.4): 4.3161387
• Log P: 4.3161387
• Molar Refractivity: 138.7465 cm^3
• Polarizability: 54.78367 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds