(2S)-4-(4-ethoxyphenyl)-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 203395
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(cc2)OCC)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: CCOc1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C23H23N3O4/c1-4-30-15-7-5-14(6-8-15)26-21(27)23(2)20-17(11-12-25(23)22(26)28)18-13-16(29-3)9-10-19(18)24-20/h5-10,13,24H,4,11-12H2,1-3H3/t23-/m0/s1
• InChIKey: BIYSELTVIVKLKX-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(4-ethoxyphenyl)-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-4-(4-ethoxyphenyl)-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164259305
• PubChem CID: 7091455

CALCULATED PROPERTIES

• Acid pKa: 15.332802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1244025
• LogD (pH = 7.4): 3.1244025
• Log P: 3.1244025
• Molar Refractivity: 111.6369 cm^3
• Polarizability: 43.980656 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds