9-(4-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: 217188
• Molecular Formular: C27H20N2O3
• Molecular Mass: 420.4593
• Monoisotopic Mass: 420.14739251
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(c1cc(c(cc1)OCC)OC)cn4)cccc3
• Canonical SMILES: CCOc1ccc(cc1OC)c1cnc2c3c1c1ccccc1n3c(=O)c1c2cccc1
• InChI: InChI=1S/C27H20N2O3/c1-3-32-22-13-12-16(14-23(22)31-2)20-15-28-25-17-8-4-5-9-18(17)27(30)29-21-11-7-6-10-19(21)24(20)26(25)29/h4-15H,3H2,1-2H3
• InChIKey: JVUSVSJUFCILHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-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-(4-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: 164273098
• PubChem CID: 16407295

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7951317
• LogD (pH = 7.4): 4.79571
• Log P: 4.7957172
• Molar Refractivity: 122.7735 cm^3
• Polarizability: 52.30885 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