12-(4-ethoxy-3-methoxyphenyl)-6,7-dimethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

• ChemBase ID: 211369
• Molecular Formular: C29H28N2O5
• Molecular Mass: 484.54302
• Monoisotopic Mass: 484.19982201
• SMILES: N12C(=O)c3c(C1c1c(C(C2)c2cc(c(cc2)OCC)OC)c2c([nH]1)cccc2)ccc(c3OC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1CN2C(=O)c3c(C2c2c1c1ccccc1[nH]2)ccc(c3OC)OC
• InChI: InChI=1S/C29H28N2O5/c1-5-36-21-12-10-16(14-23(21)34-3)19-15-31-27(26-24(19)17-8-6-7-9-20(17)30-26)18-11-13-22(33-2)28(35-4)25(18)29(31)32/h6-14,19,27,30H,5,15H2,1-4H3
• InChIKey: APDXECHAEWISLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(4-ethoxy-3-methoxyphenyl)-6,7-dimethoxy-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
• IUPAC Traditional name: 12-(4-ethoxy-3-methoxyphenyl)-6,7-dimethoxy-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

Database IDs

• PubChem SID: 164267279
• PubChem CID: 4838192

CALCULATED PROPERTIES

• Acid pKa: 14.026112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.090257
• LogD (pH = 7.4): 4.090257
• Log P: 4.090257
• Molar Refractivity: 137.2088 cm^3
• Polarizability: 53.51908 Å^3
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds