(2S)-4-(2-methoxyethyl)-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 210347
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCOC)c1ccc(cc1)C)c1c([nH]3)cccc1)C
• Canonical SMILES: COCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)C)cccc3
• InChI: InChI=1S/C25H27N3O3/c1-16-8-10-17(11-9-16)19-14-28-21(29)15-27(12-13-31-3)24(30)25(28,2)23-22(19)18-6-4-5-7-20(18)26-23/h4-11,19,26H,12-15H2,1-3H3/t19?,25-/m0/s1
• InChIKey: WKSWPHSITIGNNA-BIAFCPFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2-methoxyethyl)-2-methyl-9-(4-methylphenyl)-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-methoxyethyl)-2-methyl-9-(4-methylphenyl)-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: 164266257
• PubChem CID: 16403246

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6298552
• LogD (pH = 7.4): 2.6298552
• Log P: 2.6298552
• Molar Refractivity: 119.3965 cm^3
• Polarizability: 46.9509 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (4:3)
• Classification: Derivatives & analogs of Natural Compounds