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

• ChemBase ID: 201511
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCOC)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O4/c1-30-11-10-26-14-21(28)27-20(24(26)29)13-18-17-8-3-4-9-19(17)25-22(18)23(27)15-6-5-7-16(12-15)31-2/h3-9,12,20,23,25H,10-11,13-14H2,1-2H3/t20-,23?/m0/s1
• InChIKey: DNRCBIJRBVKDQJ-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-methoxyethyl)-2-(3-methoxyphenyl)-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)-6-(2-methoxyethyl)-2-(3-methoxyphenyl)-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: 164257421
• PubChem CID: 16399863

CALCULATED PROPERTIES

• Acid pKa: 15.169906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8114601
• LogD (pH = 7.4): 1.8114601
• Log P: 1.8114601
• Molar Refractivity: 115.8214 cm^3
• Polarizability: 45.85513 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds