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

• ChemBase ID: 221148
• Molecular Formular: C26H30N2O7
• Molecular Mass: 482.5256
• Monoisotopic Mass: 482.20530131
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)COc2ccc3c(c2)OC2(CC3=O)CCN(CC2)C(=O)C)ccc1OC
• InChI: InChI=1S/C26H30N2O7/c1-17(29)28-10-8-26(9-11-28)14-21(30)20-6-5-19(13-23(20)35-26)34-16-25(31)27-15-18-4-7-22(32-2)24(12-18)33-3/h4-7,12-13H,8-11,14-16H2,1-3H3,(H,27,31)
• InChIKey: CGMVPLCJDMNZGK-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-[(3,4-dimethoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-[(3,4-dimethoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164277058
• PubChem CID: 42507270

CALCULATED PROPERTIES

• Acid pKa: 13.542042
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.63520837
• LogD (pH = 7.4): 0.6352088
• Log P: 0.6352091
• Molar Refractivity: 127.4819 cm^3
• Polarizability: 49.47562 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds