9-(4-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: 216890
• Molecular Formular: C29H24N2O5
• Molecular Mass: 480.51126
• Monoisotopic Mass: 480.16852188
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(c1cc(c(cc1)OCC)OC)cn4)ccc(c3OC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)c1cnc2c3c1c1ccccc1n3c(=O)c1c2ccc(c1OC)OC
• InChI: InChI=1S/C29H24N2O5/c1-5-36-21-12-10-16(14-23(21)34-3)19-15-30-26-18-11-13-22(33-2)28(35-4)25(18)29(32)31-20-9-7-6-8-17(20)24(19)27(26)31/h6-15H,5H2,1-4H3
• InChIKey: YXQMUXUMTJPUPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-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-(4-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: 164272800
• PubChem CID: 16407063

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4797463
• LogD (pH = 7.4): 4.480367
• Log P: 4.480375
• Molar Refractivity: 135.6999 cm^3
• Polarizability: 57.22914 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