6-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]-7-chloro-1-cyclopropyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 163181
• Molecular Formular: C20H24ClN3O5
• Molecular Mass: 421.87466
• Monoisotopic Mass: 421.14044856
• SMILES: c1c(c(cc2c1n(cc(c2=O)C(=O)O)C1CC1)NCCNC(=O)OC(C)(C)C)Cl
• Canonical SMILES: O=C(OC(C)(C)C)NCCNc1cc2c(cc1Cl)n(cc(c2=O)C(=O)O)C1CC1
• InChI: InChI=1S/C20H24ClN3O5/c1-20(2,3)29-19(28)23-7-6-22-15-8-12-16(9-14(15)21)24(11-4-5-11)10-13(17(12)25)18(26)27/h8-11,22H,4-7H2,1-3H3,(H,23,28)(H,26,27)
• InChIKey: PCQWTHPPSGNCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]-7-chloro-1-cyclopropyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-({2-[(tert-butoxycarbonyl)amino]ethyl}amino)-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
• Synonyms: 7-Chloro-1-cyclopropyl-6-[[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]amino]-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid; 6-[(2-tert-Butoxycarbonylaminoethyl)amino]-7-chloro-1-cyclopropyl-1,4-dihydro-4-oxo-quinoline-3-carboxylic Acid

Database IDs

• CAS Number: 528851-37-8
• PubChem SID: 162257316
• PubChem CID: 18448971

CALCULATED PROPERTIES

• Acid pKa: 6.1253576
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5156503
• LogD (pH = 7.4): 1.3146414
• Log P: 2.6106064
• Molar Refractivity: 110.3604 cm^3
• Polarizability: 41.14628 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Powder