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

• ChemBase ID: 209707
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C
• InChI: InChI=1S/C24H25N3O2/c1-4-15-9-11-16(12-10-15)18-13-27-20(28)14-26(3)23(29)24(27,2)22-21(18)17-7-5-6-8-19(17)25-22/h5-12,18,25H,4,13-14H2,1-3H3/t18?,24-/m0/s1
• InChIKey: SHILCYCHILJWKF-LUTIACGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-ethylphenyl)-2,4-dimethyl-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)-9-(4-ethylphenyl)-2,4-dimethyl-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: 164265617
• PubChem CID: 16402911

CALCULATED PROPERTIES

• Acid pKa: 14.9022875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1213994
• LogD (pH = 7.4): 3.1213994
• Log P: 3.1213994
• Molar Refractivity: 112.954 cm^3
• Polarizability: 44.429577 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds