(8S)-2,2-dimethyl-6-[(E)-[(4-methylphenyl)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: 201757
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)/N=C/c1ccc(cc1)C)c1c([nH]2)cccc1
• Canonical SMILES: Cc1ccc(cc1)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O2/c1-15-8-10-16(11-9-15)13-25-27-14-21(29)28-20(23(27)30)12-18-17-6-4-5-7-19(17)26-22(18)24(28,2)3/h4-11,13,20,26H,12,14H2,1-3H3/b25-13+/t20-/m0/s1
• InChIKey: ASQUTSXMYJWRTI-HMHIXTCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,2-dimethyl-6-[(E)-[(4-methylphenyl)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)-2,2-dimethyl-6-[(E)-[(4-methylphenyl)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: 164257667
• PubChem CID: 9560505

CALCULATED PROPERTIES

• Acid pKa: 15.111936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3578892
• LogD (pH = 7.4): 3.3580108
• Log P: 3.3580124
• Molar Refractivity: 116.3325 cm^3
• Polarizability: 45.140057 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds