(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 202456
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: [C@@]12(N(C(=O)N(C2=O)CCc2cc(c(cc2)OC)OC)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H27N3O5/c1-25-22-17(18-14-16(31-2)6-7-19(18)26-22)10-12-28(25)24(30)27(23(25)29)11-9-15-5-8-20(32-3)21(13-15)33-4/h5-8,13-14,26H,9-12H2,1-4H3/t25-/m0/s1
• InChIKey: HRZIAERKQCULGI-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164258366
• PubChem CID: 6570521

CALCULATED PROPERTIES

• Acid pKa: 15.333099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.965099
• LogD (pH = 7.4): 2.965099
• Log P: 2.965099
• Molar Refractivity: 122.9415 cm^3
• Polarizability: 48.363243 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds