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

• ChemBase ID: 199571
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)Cc3ccc(cc3)C)C2C)c2c([nH]1)cccc2
• Canonical SMILES: Cc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N3O2/c1-14-7-9-16(10-8-14)12-25-13-21(27)26-15(2)22-18(11-20(26)23(25)28)17-5-3-4-6-19(17)24-22/h3-10,15,20,24H,11-13H2,1-2H3/t15?,20-/m0/s1
• InChIKey: WMJTWWVMZJECJY-MBABXSBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-methyl-6-[(4-methylphenyl)methyl]-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-methyl-6-[(4-methylphenyl)methyl]-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: 164255481
• PubChem CID: 16399427

CALCULATED PROPERTIES

• Acid pKa: 15.286978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8863363
• LogD (pH = 7.4): 2.886336
• Log P: 2.8863363
• Molar Refractivity: 108.1045 cm^3
• Polarizability: 42.5866 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