benzyl 4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

• ChemBase ID: 112068
• Molecular Formular: C30H26N2O6
• Molecular Mass: 510.53724
• Monoisotopic Mass: 510.17908656
• SMILES: CC1=C(C(c2ccc(O)c(c2)[N+](=O)[O-])C2=C(CC(CC2=O)c2ccccc2)N1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(C1=C(C)NC2=C(C1c1ccc(c(c1)[N+](=O)[O-])O)C(=O)CC(C2)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C30H26N2O6/c1-18-27(30(35)38-17-19-8-4-2-5-9-19)28(21-12-13-25(33)24(15-21)32(36)37)29-23(31-18)14-22(16-26(29)34)20-10-6-3-7-11-20/h2-13,15,22,28,31,33H,14,16-17H2,1H3
• InChIKey: GLHPGZLPYRNVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• IUPAC Traditional name: benzyl 4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• Synonyms: 3-QUINUCLIDINOL HYDROCHLORIDE

Database IDs

• CAS Number: 6238-13-7
• PubChem SID: 162096829
• PubChem CID: 2891606

CALCULATED PROPERTIES

• Acid pKa: 6.38316
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.8591495
• LogD (pH = 7.4): 3.9048524
• Log P: 4.922387
• Molar Refractivity: 144.9315 cm^3
• Polarizability: 54.11003 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222402

MP Biomedicals Rare Chemical collection