(8S)-6-[(E)-[(2-methylphenyl)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: 200605
• Molecular Formular: C28H24N4O2
• Molecular Mass: 448.51576
• Monoisotopic Mass: 448.18992603
• SMILES: N12C(=O)CN(C(=O)[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)/N=C/c1c(C)cccc1
• Canonical SMILES: O=C1N(/N=C/c2ccccc2C)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C28H24N4O2/c1-18-9-5-6-12-20(18)16-29-31-17-25(33)32-24(28(31)34)15-22-21-13-7-8-14-23(21)30-26(22)27(32)19-10-3-2-4-11-19/h2-14,16,24,27,30H,15,17H2,1H3/b29-16+/t24-,27?/m0/s1
• InChIKey: MIAOTEVQQSLKQC-ZVSODWDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(2-methylphenyl)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)-[(2-methylphenyl)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: 164256515
• PubChem CID: 16399674

CALCULATED PROPERTIES

• Acid pKa: 15.074692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4450006
• LogD (pH = 7.4): 4.4450994
• Log P: 4.445101
• Molar Refractivity: 131.5583 cm^3
• Polarizability: 51.06478 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds