2,9-dimethyl-18-oxo-1-azatetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-16-carboxylic acid

• ChemBase ID: 194986
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: N12C(=O)c3c(C1CC(c1c(C2C)cccc1)C)cccc3C(=O)O
• Canonical SMILES: CC1c2ccccc2C(CC2N1C(=O)c1c2cccc1C(=O)O)C
• InChI: InChI=1S/C20H19NO3/c1-11-10-17-15-8-5-9-16(20(23)24)18(15)19(22)21(17)12(2)14-7-4-3-6-13(11)14/h3-9,11-12,17H,10H2,1-2H3,(H,23,24)
• InChIKey: KOXAUIJMWHCIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,9-dimethyl-18-oxo-1-azatetracyclo[9.7.0.0^3,^8.0^1^2,^1^7]octadeca-3(8),4,6,12,14,16-hexaene-16-carboxylic acid
• IUPAC Traditional name: 2,9-dimethyl-18-oxo-1-azatetracyclo[9.7.0.0^3,^8.0^1^2,^1^7]octadeca-3(8),4,6,12,14,16-hexaene-16-carboxylic acid

Database IDs

• PubChem SID: 164250896
• PubChem CID: 3717047

CALCULATED PROPERTIES

• Acid pKa: 3.6087036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7653464
• LogD (pH = 7.4): 0.3123457
• Log P: 3.65234
• Molar Refractivity: 91.9014 cm^3
• Polarizability: 34.659744 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds