9-(3-ethoxy-4-propoxyphenyl)-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: 217501
• Molecular Formular: C29H24N2O3
• Molecular Mass: 448.51246
• Monoisotopic Mass: 448.17869264
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(c1cc(c(cc1)OCCC)OCC)cn4)cccc3
• Canonical SMILES: CCCOc1ccc(cc1OCC)c1cnc2c3c1c1ccccc1n3c(=O)c1c2cccc1
• InChI: InChI=1S/C29H24N2O3/c1-3-15-34-24-14-13-18(16-25(24)33-4-2)22-17-30-27-19-9-5-6-10-20(19)29(32)31-23-12-8-7-11-21(23)26(22)28(27)31/h5-14,16-17H,3-4,15H2,1-2H3
• InChIKey: OIHJGAPDFNKWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-ethoxy-4-propoxyphenyl)-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-(3-ethoxy-4-propoxyphenyl)-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: 164273411
• PubChem CID: 16407516

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.674462
• LogD (pH = 7.4): 5.6750402
• Log P: 5.675048
• Molar Refractivity: 132.0461 cm^3
• Polarizability: 56.002014 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds