N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase ID: 219546
• Molecular Formular: C26H35N3O6
• Molecular Mass: 485.5726
• Monoisotopic Mass: 485.25258586
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N(CC(=O)N2CCN(CC2)C)C)OC(CC1)(C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CN(C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C26H35N3O6/c1-16-17(2)25(32)34-24-18-7-8-26(3,4)35-19(18)13-20(23(16)24)33-15-22(31)28(6)14-21(30)29-11-9-27(5)10-12-29/h13H,7-12,14-15H2,1-6H3
• InChIKey: SMXLONLAACHEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164275456
• PubChem CID: 16409447

CALCULATED PROPERTIES

• Acid pKa: 16.531748
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.09720469
• LogD (pH = 7.4): 1.2780379
• Log P: 1.4284762
• Molar Refractivity: 131.5322 cm^3
• Polarizability: 50.80714 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds