(8S)-6-[(E)-[(4-ethoxyphenyl)methylidene]amino]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 198245
• Molecular Formular: C29H26N4O3
• Molecular Mass: 478.54174
• Monoisotopic Mass: 478.20049071
• SMILES: N12C(=O)CN(C(=O)[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)/N=C/c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C29H26N4O3/c1-2-36-21-14-12-19(13-15-21)17-30-32-18-26(34)33-25(29(32)35)16-23-22-10-6-7-11-24(22)31-27(23)28(33)20-8-4-3-5-9-20/h3-15,17,25,28,31H,2,16,18H2,1H3/b30-17+/t25-,28?/m0/s1
• InChIKey: ODJMWWMWGRLWQX-QWDZHEHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(4-ethoxyphenyl)methylidene]amino]-2-phenyl-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-[(E)-[(4-ethoxyphenyl)methylidene]amino]-2-phenyl-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: 164254155
• PubChem CID: 16399135

CALCULATED PROPERTIES

• Acid pKa: 15.0747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1307306
• LogD (pH = 7.4): 4.130815
• Log P: 4.130816
• Molar Refractivity: 137.7289 cm^3
• Polarizability: 53.64356 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds