(2S)-12-methoxy-4-(4-methoxyphenyl)-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: 203825
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(cc2)OC)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C22H21N3O4/c1-22-19-16(17-12-15(29-3)8-9-18(17)23-19)10-11-24(22)21(27)25(20(22)26)13-4-6-14(28-2)7-5-13/h4-9,12,23H,10-11H2,1-3H3/t22-/m0/s1
• InChIKey: HCPZSJZFLHDOHT-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-12-methoxy-4-(4-methoxyphenyl)-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)-12-methoxy-4-(4-methoxyphenyl)-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: 164259735
• PubChem CID: 6571432

CALCULATED PROPERTIES

• Acid pKa: 15.332802
• 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: 42.1399 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