3,5,9-trimethyl-6-{3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl}-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 223123
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCN(Cc3ccncc3)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccncc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C27H29N3O4/c1-17-16-33-25-19(3)26-23(14-22(17)25)18(2)21(27(32)34-26)4-5-24(31)30-12-10-29(11-13-30)15-20-6-8-28-9-7-20/h6-9,14,16H,4-5,10-13,15H2,1-3H3
• InChIKey: FZIFDKVNIXTZBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,9-trimethyl-6-{3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl}-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3,5,9-trimethyl-6-{3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl}furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164279033
• PubChem CID: 45490710

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1558878
• LogD (pH = 7.4): 3.1721437
• Log P: 3.2274961
• Molar Refractivity: 130.1 cm^3
• Polarizability: 50.874832 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds