9-(4-ethylphenyl)-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: 216942
• Molecular Formular: C28H22N2O3
• Molecular Mass: 434.48588
• Monoisotopic Mass: 434.16304257
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(cn4)c1ccc(cc1)CC)ccc(c3OC)OC
• Canonical SMILES: CCc1ccc(cc1)c1cnc2c3c1c1ccccc1n3c(=O)c1c2ccc(c1OC)OC
• InChI: InChI=1S/C28H22N2O3/c1-4-16-9-11-17(12-10-16)20-15-29-25-19-13-14-22(32-2)27(33-3)24(19)28(31)30-21-8-6-5-7-18(21)23(20)26(25)30/h5-15H,4H2,1-3H3
• InChIKey: LYSHJHBOPRRSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-ethylphenyl)-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-ethylphenyl)-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: 164272852
• PubChem CID: 16407101

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3962564
• LogD (pH = 7.4): 5.3968916
• Log P: 5.3968997
• Molar Refractivity: 127.6671 cm^3
• Polarizability: 54.07355 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds