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

• ChemBase ID: 202439
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(cc2)C(C)C)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H25N3O3/c1-14(2)15-5-7-16(8-6-15)27-22(28)24(3)21-18(11-12-26(24)23(27)29)19-13-17(30-4)9-10-20(19)25-21/h5-10,13-14,25H,11-12H2,1-4H3/t24-/m0/s1
• InChIKey: WSXBDEKZOXTDKB-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-12-methoxy-2-methyl-4-[4-(propan-2-yl)phenyl]-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-isopropylphenyl)-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: 164258349
• PubChem CID: 7091116

CALCULATED PROPERTIES

• Acid pKa: 15.332802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1702747
• LogD (pH = 7.4): 4.1702747
• Log P: 4.1702747
• Molar Refractivity: 114.6159 cm^3
• Polarizability: 45.071857 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