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

• ChemBase ID: 201986
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)/N=C/c1ccc(cc1)OC)c1c([nH]2)cccc1
• Canonical SMILES: COc1ccc(cc1)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O3/c1-24(2)22-18(17-6-4-5-7-19(17)26-22)12-20-23(30)27(14-21(29)28(20)24)25-13-15-8-10-16(31-3)11-9-15/h4-11,13,20,26H,12,14H2,1-3H3/b25-13+/t20-/m0/s1
• InChIKey: UQWSTIXRTNXJIH-HMHIXTCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(4-methoxyphenyl)methylidene]amino]-2,2-dimethyl-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-methoxyphenyl)methylidene]amino]-2,2-dimethyl-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: 164257896
• PubChem CID: 9560506

CALCULATED PROPERTIES

• Acid pKa: 15.111936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6868358
• LogD (pH = 7.4): 2.6869185
• Log P: 2.6869197
• Molar Refractivity: 117.7545 cm^3
• Polarizability: 45.883766 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds