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

• ChemBase ID: 221307
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CCN(CCc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C27H29N3O4/c1-18-17-33-24-16-25-23(15-22(18)24)19(2)21(27(32)34-25)6-7-26(31)30-13-11-29(12-14-30)10-8-20-5-3-4-9-28-20/h3-5,9,15-17H,6-8,10-14H2,1-2H3
• InChIKey: IEVSMOBSHCDNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277217
• PubChem CID: 28934610

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6975893
• LogD (pH = 7.4): 2.9326713
• Log P: 3.0325594
• Molar Refractivity: 129.236 cm^3
• Polarizability: 50.87745 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds