(15S)-13-[(3,4-dimethoxyphenyl)methyl]-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 190719
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)(C)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C24H25N3O4/c1-24(2)21-16(15-7-5-6-8-17(15)25-21)12-18-22(28)26(23(29)27(18)24)13-14-9-10-19(30-3)20(11-14)31-4/h5-11,18,25H,12-13H2,1-4H3/t18-/m0/s1
• InChIKey: CNHBRPRPNVFMPH-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-[(3,4-dimethoxyphenyl)methyl]-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-[(3,4-dimethoxyphenyl)methyl]-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164246629
• PubChem CID: 1745789

CALCULATED PROPERTIES

• Acid pKa: 14.680539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.098495
• LogD (pH = 7.4): 3.098495
• Log P: 3.098495
• Molar Refractivity: 116.067 cm^3
• Polarizability: 45.84147 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds