(8S)-2-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 202498
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCO)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: OCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2OCC)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O4/c1-2-31-20-10-6-4-8-16(20)23-22-17(15-7-3-5-9-18(15)25-22)13-19-24(30)26(11-12-28)14-21(29)27(19)23/h3-10,19,23,25,28H,2,11-14H2,1H3/t19-,23?/m0/s1
• InChIKey: DVVSYAZDRPABDL-HSTJUUNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164258408
• PubChem CID: 16400192

CALCULATED PROPERTIES

• Acid pKa: 15.023787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5251416
• LogD (pH = 7.4): 1.5251415
• Log P: 1.5251416
• Molar Refractivity: 115.8188 cm^3
• Polarizability: 45.782528 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds