2,3,5-trimethyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 219725
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C22H26N2O4/c1-13-15(3)27-19-12-20-18(11-17(13)19)14(2)16(22(26)28-20)5-6-21(25)24-9-7-23(4)8-10-24/h11-12H,5-10H2,1-4H3
• InChIKey: ISMJTZWSTCNDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trimethyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 2,3,5-trimethyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164275635
• PubChem CID: 16409617

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.84183
• LogD (pH = 7.4): 2.2440152
• Log P: 2.4068356
• Molar Refractivity: 107.7528 cm^3
• Polarizability: 42.178314 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds