9-(2-ethoxy-3-methoxyphenyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 216850
• Molecular Formular: C27H20N2O3
• Molecular Mass: 420.4593
• Monoisotopic Mass: 420.14739251
• SMILES: n12c(=O)c3c(c4c1c(c(c1c(c(OC)ccc1)OCC)cn4)c1c2cccc1)cccc3
• Canonical SMILES: CCOc1c(OC)cccc1c1cnc2c3c1c1ccccc1n3c(=O)c1c2cccc1
• InChI: InChI=1S/C27H20N2O3/c1-3-32-26-17(12-8-14-22(26)31-2)20-15-28-24-16-9-4-5-10-18(16)27(30)29-21-13-7-6-11-19(21)23(20)25(24)29/h4-15H,3H2,1-2H3
• InChIKey: VFJAQLWWYUORKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-ethoxy-3-methoxyphenyl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: 9-(2-ethoxy-3-methoxyphenyl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Database IDs

• PubChem SID: 164272760
• PubChem CID: 16407035

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7952924
• LogD (pH = 7.4): 4.795712
• Log P: 4.7957172
• Molar Refractivity: 122.7735 cm^3
• Polarizability: 52.316273 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds