10-(3,4-dimethoxyphenyl)-5,6-dihydroxy-14-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase ID: 228000
• Molecular Formular: C23H21N3O6
• Molecular Mass: 435.42934
• Monoisotopic Mass: 435.14303541
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc(c(cc2)OC)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(ccc1OC)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C23H21N3O6/c1-10(2)26-22-17(23(29)25-26)16(11-5-8-14(30-3)15(9-11)31-4)21-18(24-22)12-6-7-13(27)19(28)20(12)32-21/h5-10,27-28H,1-4H3,(H,25,29)
• InChIKey: LRMFIODSCMFBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3,4-dimethoxyphenyl)-5,6-dihydroxy-14-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one
• IUPAC Traditional name: 10-(3,4-dimethoxyphenyl)-5,6-dihydroxy-14-isopropyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

Database IDs

• PubChem SID: 164283910
• PubChem CID: 71755118

CALCULATED PROPERTIES

• Acid pKa: 7.1215506
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.4273484
• LogD (pH = 7.4): 2.9837725
• Log P: 3.4385314
• Molar Refractivity: 126.7095 cm^3
• Polarizability: 47.295467 Å^3
• Polar Surface Area: 117.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds