11-(3,4-dimethoxyphenyl)-13-hydroxy-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,8,13,16,18,20-octaen-22-one

• ChemBase ID: 194221
• Molecular Formular: C28H24N2O4
• Molecular Mass: 452.50116
• Monoisotopic Mass: 452.17360726
• SMILES: N12C(=O)c3c(C1C1=C(CC(CC1=Nc1c2cccc1)c1cc(c(cc1)OC)OC)O)cccc3
• Canonical SMILES: COc1ccc(cc1OC)C1CC(=C2C(=Nc3ccccc3N3C2c2ccccc2C3=O)C1)O
• InChI: InChI=1S/C28H24N2O4/c1-33-24-12-11-16(15-25(24)34-2)17-13-21-26(23(31)14-17)27-18-7-3-4-8-19(18)28(32)30(27)22-10-6-5-9-20(22)29-21/h3-12,15,17,27,31H,13-14H2,1-2H3
• InChIKey: SBSGQJMKZQKZQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(3,4-dimethoxyphenyl)-13-hydroxy-1,8-diazapentacyclo[13.7.0.0^2,^7.0^9,^1^4.0^1^6,^2^1]docosa-2(7),3,5,8,13,16,18,20-octaen-22-one
• IUPAC Traditional name: 11-(3,4-dimethoxyphenyl)-13-hydroxy-1,8-diazapentacyclo[13.7.0.0^2,^7.0^9,^1^4.0^1^6,^2^1]docosa-2(7),3,5,8,13,16,18,20-octaen-22-one

Database IDs

• PubChem SID: 164250131
• PubChem CID: 5142123

CALCULATED PROPERTIES

• Acid pKa: 8.075705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3255715
• LogD (pH = 7.4): 4.243683
• Log P: 4.326804
• Molar Refractivity: 132.4473 cm^3
• Polarizability: 49.27073 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds