2-[benzyl(methyl)amino]-N-{1H,2H,3H-cyclopenta[b]quinolin-9-yl}acetamide; oxalic acid

• ChemBase ID: 181479
• Molecular Formular: C24H25N3O5
• Molecular Mass: 435.4724
• Monoisotopic Mass: 435.17942092
• SMILES: c1(c2c(nc3c1cccc3)CCC2)NC(=O)CN(Cc1ccccc1)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C(Nc1c2CCCc2nc2c1cccc2)CN(Cc1ccccc1)C
• InChI: InChI=1S/C22H23N3O.C2H2O4/c1-25(14-16-8-3-2-4-9-16)15-21(26)24-22-17-10-5-6-12-19(17)23-20-13-7-11-18(20)22;3-1(4)2(5)6/h2-6,8-10,12H,7,11,13-15H2,1H3,(H,23,24,26);(H,3,4)(H,5,6)
• InChIKey: VTZDKCAQKLWNHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]-N-{1H,2H,3H-cyclopenta[b]quinolin-9-yl}acetamide; oxalic acid
• IUPAC Traditional name: 2-[benzyl(methyl)amino]-N-{1H,2H,3H-cyclopenta[b]quinolin-9-yl}acetamide; oxalic acid

Database IDs

• PubChem SID: 164237389
• PubChem CID: 2852388

CALCULATED PROPERTIES

• Acid pKa: 12.656191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7585915
• LogD (pH = 7.4): 3.6607914
• Log P: 3.866184
• Molar Refractivity: 105.3413 cm^3
• Polarizability: 41.32831 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Rare Derivatives of Natural Compounds