methyl 1-(3-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylate

• ChemBase ID: 217760
• Molecular Formular: C29H29NO6
• Molecular Mass: 487.54366
• Monoisotopic Mass: 487.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)OC)CC1)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1
• InChI: InChI=1S/C29H29NO6/c1-17-21(9-10-25(31)30-13-11-20(12-14-30)28(32)34-3)29(33)36-27-18(2)26-23(15-22(17)27)24(16-35-26)19-7-5-4-6-8-19/h4-8,15-16,20H,9-14H2,1-3H3
• InChIKey: CVVSACKLYFYUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(3-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylate

Database IDs

• PubChem SID: 164273670
• PubChem CID: 16407756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2263823
• LogD (pH = 7.4): 4.2263846
• Log P: 4.2263846
• Molar Refractivity: 134.8402 cm^3
• Polarizability: 54.292484 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds