(2S)-4-cyclopentyl-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: 201981
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: [C@@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN2C(=O)CN(C1=O)C1CCCC1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)C1CCCC1
• InChI: InChI=1S/C21H25N3O3/c1-21-19-15(16-11-14(27-2)7-8-17(16)22-19)9-10-24(21)18(25)12-23(20(21)26)13-5-3-4-6-13/h7-8,11,13,22H,3-6,9-10,12H2,1-2H3/t21-/m0/s1
• InChIKey: HNPMISRTUUJQNT-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cyclopentyl-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-cyclopentyl-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: 164257891
• PubChem CID: 6570276

CALCULATED PROPERTIES

• Acid pKa: 15.334272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8616632
• LogD (pH = 7.4): 1.8616631
• Log P: 1.8616632
• Molar Refractivity: 101.6216 cm^3
• Polarizability: 40.367264 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