10-chloro-1-[(3S)-3-ethoxypyrrolidine-1-carbonyl]-3-phenyl-4H,6H,7H-pyrido[2,1-a]isoquinolin-4-one

• ChemBase ID: 128073
• Molecular Formular: C26H25ClN2O3
• Molecular Mass: 448.9413
• Monoisotopic Mass: 448.15537035
• SMILES: CCO[C@H]1CCN(C1)C(=O)c1c2c3c(CCn2c(=O)c(c1)c1ccccc1)ccc(c3)Cl
• Canonical SMILES: CCO[C@H]1CCN(C1)C(=O)c1cc(c2ccccc2)c(=O)n2c1c1cc(Cl)ccc1CC2
• InChI: InChI=1S/C26H25ClN2O3/c1-2-32-20-11-12-28(16-20)25(30)23-15-22(17-6-4-3-5-7-17)26(31)29-13-10-18-8-9-19(27)14-21(18)24(23)29/h3-9,14-15,20H,2,10-13,16H2,1H3/t20-/m0/s1
• InChIKey: CBSWRAUYCIIUEI-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-chloro-1-[(3S)-3-ethoxypyrrolidine-1-carbonyl]-3-phenyl-4H,6H,7H-pyrido[2,1-a]isoquinolin-4-one
• IUPAC Traditional name: lirequinil
• Synonyms: Lirequinil

Database IDs

• CAS Number: 143943-73-1
• PubChem SID: 162222389
• PubChem CID: 3045375
• Unique Ingredient Identifier: 2VUW1087AD
• Wikipedia Title: Lirequinil

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1837997
• LogD (pH = 7.4): 3.1839592
• Log P: 3.1839612
• Molar Refractivity: 127.1651 cm^3
• Polarizability: 48.139187 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true