(2S)-12-methoxy-4-(3-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: 203845
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(OC)ccc1)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1cccc(c1)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)7-8-18(17)23-19)9-10-24(22)21(27)25(20(22)26)13-5-4-6-14(11-13)28-2/h4-8,11-12,23H,9-10H2,1-3H3/t22-/m0/s1
• InChIKey: FRGQDDBALRCINB-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-12-methoxy-4-(3-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-(3-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: 164259755
• PubChem CID: 6571445

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: 42.140694 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