(2S)-4-(5-hydroxypentyl)-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: 203198
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCCCCO)C
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C21H27N3O4/c1-21-19-15(16-12-14(28-2)6-7-17(16)22-19)8-10-24(21)18(26)13-23(20(21)27)9-4-3-5-11-25/h6-7,12,22,25H,3-5,8-11,13H2,1-2H3/t21-/m0/s1
• InChIKey: YIVIOQZSIWGLBD-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(5-hydroxypentyl)-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-(5-hydroxypentyl)-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: 164259108
• PubChem CID: 6571047

CALCULATED PROPERTIES

• Acid pKa: 15.334278
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83875036
• LogD (pH = 7.4): 0.83875036
• Log P: 0.83875036
• Molar Refractivity: 105.6117 cm^3
• Polarizability: 41.7198 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds