4,8,8-trimethyl-3-(2-oxo-2-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}ethyl)-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

• ChemBase ID: 217935
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1CCN(CCc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccccn1)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C28H33N3O4/c1-19-22-16-20-7-9-28(2,3)35-24(20)18-25(22)34-27(33)23(19)17-26(32)31-14-12-30(13-15-31)11-8-21-6-4-5-10-29-21/h4-6,10,16,18H,7-9,11-15,17H2,1-3H3
• InChIKey: SEUQWFVLWMVCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8,8-trimethyl-3-(2-oxo-2-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}ethyl)-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one
• IUPAC Traditional name: 4,8,8-trimethyl-3-(2-oxo-2-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}ethyl)-6H,7H-pyrano[3,2-g]chromen-2-one

Database IDs

• PubChem SID: 164273845
• PubChem CID: 16407924

CALCULATED PROPERTIES

• Acid pKa: 14.729744
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5762161
• LogD (pH = 7.4): 2.833218
• Log P: 2.9393835
• Molar Refractivity: 134.1835 cm^3
• Polarizability: 51.974377 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds