14-cycloheptyl-10-(3,4-dimethoxyphenyl)-5-hydroxy-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: 227187
• Molecular Formular: C27H27N3O5
• Molecular Mass: 473.52038
• Monoisotopic Mass: 473.19507098
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2cc(c(cc2)OC)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(ccc1OC)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCC1)ccc(c3)O
• InChI: InChI=1S/C27H27N3O5/c1-33-19-12-9-15(13-21(19)34-2)22-23-26(30(29-27(23)32)16-7-5-3-4-6-8-16)28-24-18-11-10-17(31)14-20(18)35-25(22)24/h9-14,16,31H,3-8H2,1-2H3,(H,29,32)
• InChIKey: VHBDEOMDWUEHFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cycloheptyl-10-(3,4-dimethoxyphenyl)-5-hydroxy-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-cycloheptyl-10-(3,4-dimethoxyphenyl)-5-hydroxy-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: 164283097
• PubChem CID: 71754319

CALCULATED PROPERTIES

• Acid pKa: 9.009398
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.2120132
• LogD (pH = 7.4): 5.202074
• Log P: 5.212553
• Molar Refractivity: 141.1764 cm^3
• Polarizability: 53.337666 Å^3
• Polar Surface Area: 97.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds