(2S)-4-(2,5-dimethoxyphenyl)-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: 194835
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)OC
• InChI: InChI=1S/C22H21N3O4/c1-22-19-15(14-6-4-5-7-16(14)23-19)10-11-24(22)21(27)25(20(22)26)17-12-13(28-2)8-9-18(17)29-3/h4-9,12,23H,10-11H2,1-3H3/t22-/m0/s1
• InChIKey: VYLRAIXPHFLMOC-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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: 164250745
• PubChem CID: 6575508

CALCULATED PROPERTIES

• Acid pKa: 15.00399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7675946
• LogD (pH = 7.4): 2.7675946
• Log P: 2.7675946
• Molar Refractivity: 106.8883 cm^3
• Polarizability: 42.142338 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds