12-(4-ethylphenyl)-6,7-dimethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

• ChemBase ID: 212835
• Molecular Formular: C28H26N2O3
• Molecular Mass: 438.51764
• Monoisotopic Mass: 438.1943427
• SMILES: N12C(=O)c3c(C1c1c(C(C2)c2ccc(cc2)CC)c2c([nH]1)cccc2)ccc(c3OC)OC
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)c3c(C2c2c1c1ccccc1[nH]2)ccc(c3OC)OC
• InChI: InChI=1S/C28H26N2O3/c1-4-16-9-11-17(12-10-16)20-15-30-26(25-23(20)18-7-5-6-8-21(18)29-25)19-13-14-22(32-2)27(33-3)24(19)28(30)31/h5-14,20,26,29H,4,15H2,1-3H3
• InChIKey: KNHKMDWJHCJIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(4-ethylphenyl)-6,7-dimethoxy-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
• IUPAC Traditional name: 12-(4-ethylphenyl)-6,7-dimethoxy-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

Database IDs

• PubChem SID: 164268745
• PubChem CID: 4966014

CALCULATED PROPERTIES

• Acid pKa: 14.026129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0067816
• LogD (pH = 7.4): 5.0067816
• Log P: 5.0067816
• Molar Refractivity: 129.176 cm^3
• Polarizability: 50.272305 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds