(2S)-4-[3-(dimethylamino)propyl]-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 203884
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCCN(C)C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)CCCN(C)C
• InChI: InChI=1S/C21H28N4O3/c1-21-19-15(16-12-14(28-4)6-7-17(16)22-19)8-11-25(21)18(26)13-24(20(21)27)10-5-9-23(2)3/h6-7,12,22H,5,8-11,13H2,1-4H3/t21-/m0/s1
• InChIKey: RINYQBUZNIIVIH-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[3-(dimethylamino)propyl]-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-[3-(dimethylamino)propyl]-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164259794
• PubChem CID: 6571472

CALCULATED PROPERTIES

• Acid pKa: 15.334278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7381535
• LogD (pH = 7.4): -1.3067056
• Log P: 0.58556557
• Molar Refractivity: 108.0929 cm^3
• Polarizability: 42.622887 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds