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

• ChemBase ID: 202726
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C23H23N3O3/c1-23-21-18(17-8-3-4-9-19(17)24-21)10-11-26(23)20(27)14-25(22(23)28)13-15-6-5-7-16(12-15)29-2/h3-9,12,24H,10-11,13-14H2,1-2H3/t23-/m0/s1
• InChIKey: XZEPJMSTCNHNKJ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-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-[(3-methoxyphenyl)methyl]-2-methyl-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: 164258636
• PubChem CID: 6570723

CALCULATED PROPERTIES

• Acid pKa: 15.005488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2314343
• LogD (pH = 7.4): 2.2314343
• Log P: 2.2314343
• Molar Refractivity: 109.821 cm^3
• Polarizability: 43.324963 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