(2S)-4-cyclopropyl-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: 201545
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: [C@@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN2C(=O)CN(C1=O)C1CC1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)C1CC1
• InChI: InChI=1S/C19H21N3O3/c1-19-17-13(14-9-12(25-2)5-6-15(14)20-17)7-8-22(19)16(23)10-21(18(19)24)11-3-4-11/h5-6,9,11,20H,3-4,7-8,10H2,1-2H3/t19-/m0/s1
• InChIKey: QWOCRSJPHISUNA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cyclopropyl-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-cyclopropyl-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: 164257455
• PubChem CID: 7088254

CALCULATED PROPERTIES

• Acid pKa: 15.334272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97252584
• LogD (pH = 7.4): 0.97252584
• Log P: 0.97252584
• Molar Refractivity: 92.4196 cm^3
• Polarizability: 36.685577 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds