14-cyclooctyl-5-hydroxy-10-[3-methoxy-4-(propan-2-yloxy)phenyl]-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: 227095
• Molecular Formular: C30H33N3O5
• Molecular Mass: 515.60012
• Monoisotopic Mass: 515.24202117
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cc(c(OC(C)C)cc2)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(ccc1OC(C)C)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCCC1)ccc(c3)O
• InChI: InChI=1S/C30H33N3O5/c1-17(2)37-22-14-11-18(15-24(22)36-3)25-26-29(31-27-21-13-12-20(34)16-23(21)38-28(25)27)33(32-30(26)35)19-9-7-5-4-6-8-10-19/h11-17,19,34H,4-10H2,1-3H3,(H,32,35)
• InChIKey: VYBWSDQNXQMJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclooctyl-5-hydroxy-10-[3-methoxy-4-(propan-2-yloxy)phenyl]-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-(4-isopropoxy-3-methoxyphenyl)-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: 164283005
• PubChem CID: 71754232

CALCULATED PROPERTIES

• Acid pKa: 9.009398
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 6.429967
• LogD (pH = 7.4): 6.4200253
• Log P: 6.430505
• Molar Refractivity: 154.9448 cm^3
• Polarizability: 58.870956 Å^3
• Polar Surface Area: 97.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds