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

• ChemBase ID: 202041
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCCCC)C
• Canonical SMILES: CCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C21H27N3O3/c1-4-5-6-10-23-13-18(25)24-11-9-15-16-12-14(27-3)7-8-17(16)22-19(15)21(24,2)20(23)26/h7-8,12,22H,4-6,9-11,13H2,1-3H3/t21-/m0/s1
• InChIKey: HIHACWBACTXZNO-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-2-methyl-4-pentyl-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)-13-methoxy-2-methyl-4-pentyl-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: 164257951
• PubChem CID: 6570291

CALCULATED PROPERTIES

• Acid pKa: 15.334278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.275429
• LogD (pH = 7.4): 2.275429
• Log P: 2.275429
• Molar Refractivity: 103.683 cm^3
• Polarizability: 41.09597 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds