14-cyclooctyl-5-hydroxy-10-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase ID: 226699
• Molecular Formular: C29H29N3O6
• Molecular Mass: 515.55706
• Monoisotopic Mass: 515.20563566
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cc3c(c(c2)OC)OCCO3)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(cc2c1OCCO2)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1)O)C1CCCCCCC1
• InChI: InChI=1S/C29H29N3O6/c1-35-21-13-16(14-22-26(21)37-12-11-36-22)23-24-28(30-25-19-10-9-18(33)15-20(19)38-27(23)25)32(31-29(24)34)17-7-5-3-2-4-6-8-17/h9-10,13-15,17,33H,2-8,11-12H2,1H3,(H,31,34)
• InChIKey: MBCZQQWYIAJMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclooctyl-5-hydroxy-10-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one
• IUPAC Traditional name: 14-cyclooctyl-5-hydroxy-10-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

Database IDs

• PubChem SID: 164282609
• PubChem CID: 71753853

CALCULATED PROPERTIES

• Acid pKa: 9.009387
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 5.3274555
• LogD (pH = 7.4): 5.3174467
• Log P: 5.327925
• Molar Refractivity: 150.2716 cm^3
• Polarizability: 56.96027 Å^3
• Polar Surface Area: 106.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds