(2S)-4-(2-hydroxyethyl)-9-(2-methoxyphenyl)-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: 210455
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCO)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
• InChI: InChI=1S/C24H25N3O4/c1-24-22-21(16-8-3-5-9-18(16)25-22)17(15-7-4-6-10-19(15)31-2)13-27(24)20(29)14-26(11-12-28)23(24)30/h3-10,17,25,28H,11-14H2,1-2H3/t17?,24-/m0/s1
• InChIKey: PLHDQKGLESUQOB-UCSBTNPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2-hydroxyethyl)-9-(2-methoxyphenyl)-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-hydroxyethyl)-9-(2-methoxyphenyl)-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: 164266365
• PubChem CID: 16403301

CALCULATED PROPERTIES

• Acid pKa: 14.817352
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.315636
• LogD (pH = 7.4): 1.315636
• Log P: 1.315636
• Molar Refractivity: 116.0673 cm^3
• Polarizability: 45.783382 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