2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(5-acetamido-2-methoxyphenyl)acetamide

• ChemBase ID: 223955
• Molecular Formular: C26H29N3O7
• Molecular Mass: 495.52436
• Monoisotopic Mass: 495.20055028
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)Nc1cc(NC(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C)NC(=O)C
• InChI: InChI=1S/C26H29N3O7/c1-16(30)27-18-4-7-23(34-3)21(12-18)28-25(33)15-35-19-5-6-20-22(32)14-26(36-24(20)13-19)8-10-29(11-9-26)17(2)31/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,27,30)(H,28,33)
• InChIKey: RGFKWJUXCCRTMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(5-acetamido-2-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(5-acetamido-2-methoxyphenyl)acetamide

Database IDs

• PubChem SID: 164279865
• PubChem CID: 49652614

CALCULATED PROPERTIES

• Acid pKa: 11.482494
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.3236849
• LogD (pH = 7.4): 0.32365182
• Log P: 0.32368603
• Molar Refractivity: 132.8275 cm^3
• Polarizability: 50.01087 Å^3
• Polar Surface Area: 123.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds