N-methyl-N-(1-methylpiperidin-4-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 217581
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)C
• InChI: InChI=1S/C24H32N2O4/c1-15-18-12-16-6-9-24(2,3)30-20(16)14-21(18)29-23(28)19(15)13-22(27)26(5)17-7-10-25(4)11-8-17/h12,14,17H,6-11,13H2,1-5H3
• InChIKey: AUYSUPQGZKXKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1-methylpiperidin-4-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-methyl-N-(1-methylpiperidin-4-yl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164273491
• PubChem CID: 16407580

CALCULATED PROPERTIES

• Acid pKa: 14.752656
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.62714565
• LogD (pH = 7.4): 1.1134124
• Log P: 2.2937849
• Molar Refractivity: 116.9516 cm^3
• Polarizability: 45.19759 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds