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

• ChemBase ID: 217938
• Molecular Formular: C30H27N3O4
• Molecular Mass: 493.55308
• Monoisotopic Mass: 493.20015636
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C30H27N3O4/c1-20-22(10-11-29(34)33-15-13-32(14-16-33)28-9-5-6-12-31-28)30(35)37-27-18-26-24(17-23(20)27)25(19-36-26)21-7-3-2-4-8-21/h2-9,12,17-19H,10-11,13-16H2,1H3
• InChIKey: WMRRJBBERPNJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273848
• PubChem CID: 16407927

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7419443
• LogD (pH = 7.4): 4.567047
• Log P: 4.6089835
• Molar Refractivity: 141.3532 cm^3
• Polarizability: 56.09508 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