(2S)-4-(2H-1,3-benzodioxol-5-ylmethyl)-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: 203633
• Molecular Formular: C24H23N3O5
• Molecular Mass: 433.45652
• Monoisotopic Mass: 433.16377085
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23N3O5/c1-24-22-16(17-10-15(30-2)4-5-18(17)25-22)7-8-27(24)21(28)12-26(23(24)29)11-14-3-6-19-20(9-14)32-13-31-19/h3-6,9-10,25H,7-8,11-13H2,1-2H3/t24-/m0/s1
• InChIKey: TYSVLAGJNPWPOI-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164259543
• PubChem CID: 6571307

CALCULATED PROPERTIES

• Acid pKa: 15.334271
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8546679
• LogD (pH = 7.4): 1.8546679
• Log P: 1.8546679
• Molar Refractivity: 115.5879 cm^3
• Polarizability: 45.79369 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds