9-(2-ethoxy-3-methoxyphenyl)-16,17-dimethoxy-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: 217089
• Molecular Formular: C29H24N2O5
• Molecular Mass: 480.51126
• Monoisotopic Mass: 480.16852188
• SMILES: n12c(=O)c3c(c4c1c(c(c1c(c(OC)ccc1)OCC)cn4)c1c2cccc1)ccc(c3OC)OC
• Canonical SMILES: CCOc1c(OC)cccc1c1cnc2c3c1c1ccccc1n3c(=O)c1c2ccc(c1OC)OC
• InChI: InChI=1S/C29H24N2O5/c1-5-36-27-16(10-8-12-21(27)33-2)19-15-30-25-18-13-14-22(34-3)28(35-4)24(18)29(32)31-20-11-7-6-9-17(20)23(19)26(25)31/h6-15H,5H2,1-4H3
• InChIKey: PKLKTJPTZIJFDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-ethoxy-3-methoxyphenyl)-16,17-dimethoxy-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)-16,17-dimethoxy-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: 164272999
• PubChem CID: 16407218

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.479919
• LogD (pH = 7.4): 4.480369
• Log P: 4.480375
• Molar Refractivity: 135.6999 cm^3
• Polarizability: 57.236397 Å^3
• Polar Surface Area: 71.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds