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

• ChemBase ID: 219724
• Molecular Formular: C27H37N3O6
• Molecular Mass: 499.59918
• Monoisotopic Mass: 499.26823592
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N(CC(=O)N1CCN(CC1)C)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)N(CC(=O)N1CCN(CC1)C)C)c(=O)o2
• InChI: InChI=1S/C27H37N3O6/c1-17-18(7-8-22(31)29(5)16-23(32)30-13-11-28(4)12-14-30)26(33)35-25-19-9-10-27(2,3)36-20(19)15-21(34-6)24(17)25/h15H,7-14,16H2,1-6H3
• InChIKey: SDMCFRSOBUEFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275634
• PubChem CID: 16409616

CALCULATED PROPERTIES

• Acid pKa: 19.465351
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.0062926086
• LogD (pH = 7.4): 1.3689501
• Log P: 1.5193886
• Molar Refractivity: 136.315 cm^3
• Polarizability: 52.643223 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds