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

• ChemBase ID: 196101
• Molecular Formular: C28H24N4O3
• Molecular Mass: 464.51516
• Monoisotopic Mass: 464.18484065
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1ccc(OCc3ccccc3)cc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2ccc(cc2)OCc2ccccc2)CC(=O)N2[C@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C28H24N4O3/c33-27-17-32(29-15-19-10-12-21(13-11-19)35-18-20-6-2-1-3-7-20)28(34)26-14-23-22-8-4-5-9-24(22)30-25(23)16-31(26)27/h1-13,15,26,30H,14,16-18H2/b29-15+/t26-/m0/s1
• InChIKey: PNGOUIXEYYAIKV-FNYQFALQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-{[4-(benzyloxy)phenyl]methylidene}amino]-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-(benzyloxy)phenyl]methylidene}amino]-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: 164252011
• PubChem CID: 16398718

CALCULATED PROPERTIES

• Acid pKa: 15.228617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7141771
• LogD (pH = 7.4): 3.7142403
• Log P: 3.714241
• Molar Refractivity: 133.3101 cm^3
• Polarizability: 51.79964 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