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

• ChemBase ID: 201679
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H27N3O5/c1-25-23-17(18-12-16(31-2)6-7-19(18)26-23)9-10-28(25)22(29)14-27(24(25)30)13-15-5-8-20(32-3)21(11-15)33-4/h5-8,11-12,26H,9-10,13-14H2,1-4H3/t25-/m0/s1
• InChIKey: YAQHLYJGYCKSMK-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(3,4-dimethoxyphenyl)methyl]-13-methoxy-2-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)-4-[(3,4-dimethoxyphenyl)methyl]-13-methoxy-2-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: 164257589
• PubChem CID: 6570033

CALCULATED PROPERTIES

• Acid pKa: 15.334271
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9160919
• LogD (pH = 7.4): 1.9160919
• Log P: 1.9160919
• Molar Refractivity: 122.7474 cm^3
• Polarizability: 48.361217 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds