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

• ChemBase ID: 199607
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)Cc3ccc(cc3)OC)C2C)c2c([nH]1)cccc2
• Canonical SMILES: COc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N3O3/c1-14-22-18(17-5-3-4-6-19(17)24-22)11-20-23(28)25(13-21(27)26(14)20)12-15-7-9-16(29-2)10-8-15/h3-10,14,20,24H,11-13H2,1-2H3/t14?,20-/m0/s1
• InChIKey: FKLAXTMGRBKEBZ-LGTGAQBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(4-methoxyphenyl)methyl]-2-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)-6-[(4-methoxyphenyl)methyl]-2-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: 164255517
• PubChem CID: 16399435

CALCULATED PROPERTIES

• Acid pKa: 15.286978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2152436
• LogD (pH = 7.4): 2.2152436
• Log P: 2.2152436
• Molar Refractivity: 109.5265 cm^3
• Polarizability: 43.326096 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds