2,3-dimethoxy-5-oxo-7,8,12b,13-tetrahydro-5H-6-azatetraphene-13-carboxylic acid

• ChemBase ID: 34872
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: N12C(=O)c3c(C(C1c1c(CC2)cccc1)C(=O)O)cc(c(c3)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C(=O)N1C(C2C(=O)O)c2ccccc2CC1
• InChI: InChI=1S/C20H19NO5/c1-25-15-9-13-14(10-16(15)26-2)19(22)21-8-7-11-5-3-4-6-12(11)18(21)17(13)20(23)24/h3-6,9-10,17-18H,7-8H2,1-2H3,(H,23,24)
• InChIKey: XWMZLQGDUVBINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-5-oxo-7,8,12b,13-tetrahydro-5H-6-azatetraphene-13-carboxylic acid
• IUPAC Traditional name: 2,3-dimethoxy-5-oxo-7,8,12b,13-tetrahydro-6-azatetraphene-13-carboxylic acid
• Synonyms: 10,11-Dimethoxy-8-oxo-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-13-carboxylic acid

Database IDs

• MDL Number: MFCD12027135
• PubChem SID: 160998179
• PubChem CID: 25219546

CALCULATED PROPERTIES

• Acid pKa: 3.712565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41187578
• LogD (pH = 7.4): -1.1018116
• Log P: 2.1985648
• Molar Refractivity: 94.8441 cm^3
• Polarizability: 36.076283 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false