(2S)-4-[2-(4-chlorophenyl)ethyl]-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: 202067
• Molecular Formular: C24H24ClN3O3
• Molecular Mass: 437.91866
• Monoisotopic Mass: 437.15061932
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCc1ccc(Cl)cc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C24H24ClN3O3/c1-24-22-18(19-13-17(31-2)7-8-20(19)26-22)10-12-28(24)21(29)14-27(23(24)30)11-9-15-3-5-16(25)6-4-15/h3-8,13,26H,9-12,14H2,1-2H3/t24-/m0/s1
• InChIKey: NXJDNQFUZHKANX-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(4-chlorophenyl)ethyl]-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-[2-(4-chlorophenyl)ethyl]-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: 164257977
• PubChem CID: 6570298

CALCULATED PROPERTIES

• Acid pKa: 15.334277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1241403
• LogD (pH = 7.4): 3.1241403
• Log P: 3.1241403
• Molar Refractivity: 119.3808 cm^3
• Polarizability: 47.027138 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds