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

• ChemBase ID: 199210
• Molecular Formular: C26H21N5O2
• Molecular Mass: 435.47724
• Monoisotopic Mass: 435.16952494
• SMILES: N12C(=O)CN(C(=O)[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)/N=C/c1ccncc1
• Canonical SMILES: O=C1N(/N=C/c2ccncc2)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C26H21N5O2/c32-23-16-30(28-15-17-10-12-27-13-11-17)26(33)22-14-20-19-8-4-5-9-21(19)29-24(20)25(31(22)23)18-6-2-1-3-7-18/h1-13,15,22,25,29H,14,16H2/b28-15+/t22-,25?/m0/s1
• InChIKey: LPMDKAJXZNVCJP-WOCOLYFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-phenyl-6-[(E)-(pyridin-4-ylmethylidene)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)-2-phenyl-6-[(E)-(pyridin-4-ylmethylidene)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: 164255120
• PubChem CID: 16399358

CALCULATED PROPERTIES

• Acid pKa: 15.074696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6926615
• LogD (pH = 7.4): 2.71373
• Log P: 2.714007
• Molar Refractivity: 124.3602 cm^3
• Polarizability: 48.38374 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds