(2S)-4-(2-hydroxy-2-phenylethyl)-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: 202364
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CC(c1ccccc1)O)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)CC(c1ccccc1)O
• InChI: InChI=1S/C24H25N3O4/c1-24-22-17(18-12-16(31-2)8-9-19(18)25-22)10-11-27(24)21(29)14-26(23(24)30)13-20(28)15-6-4-3-5-7-15/h3-9,12,20,25,28H,10-11,13-14H2,1-2H3/t20?,24-/m0/s1
• InChIKey: CDAVCEAHROLKJJ-JWIMYKKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2-hydroxy-2-phenylethyl)-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-hydroxy-2-phenylethyl)-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: 164258274
• PubChem CID: 16400117

CALCULATED PROPERTIES

• Acid pKa: 14.067379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6010995
• LogD (pH = 7.4): 1.6010994
• Log P: 1.6010995
• Molar Refractivity: 115.7835 cm^3
• Polarizability: 45.780716 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds