(2S)-13-methoxy-2-methyl-4-[(4-methylphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 198415
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)Cc1ccc(cc1)C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H25N3O3/c1-15-4-6-16(7-5-15)13-26-14-21(28)27-11-10-18-19-12-17(30-3)8-9-20(19)25-22(18)24(27,2)23(26)29/h4-9,12,25H,10-11,13-14H2,1-3H3/t24-/m0/s1
• InChIKey: VIDSRVFKQNLDKH-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-2-methyl-4-[(4-methylphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-13-methoxy-2-methyl-4-[(4-methylphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164254325
• PubChem CID: 6576060

CALCULATED PROPERTIES

• Acid pKa: 15.334271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7448559
• LogD (pH = 7.4): 2.7448559
• Log P: 2.7448559
• Molar Refractivity: 114.8622 cm^3
• Polarizability: 45.090023 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds