5-methoxy-4,8,8-trimethyl-3-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 220573
• Molecular Formular: C28H31NO5
• Molecular Mass: 461.54944
• Monoisotopic Mass: 461.2202231
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1Cc3c(CC1)cccc3)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)N1CCc3c(C1)cccc3)c(=O)o2
• InChI: InChI=1S/C28H31NO5/c1-17-20(9-10-24(30)29-14-12-18-7-5-6-8-19(18)16-29)27(31)33-26-21-11-13-28(2,3)34-22(21)15-23(32-4)25(17)26/h5-8,15H,9-14,16H2,1-4H3
• InChIKey: JZZSMCCMUOJQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-4,8,8-trimethyl-3-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-methoxy-4,8,8-trimethyl-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164276483
• PubChem CID: 42506569

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3182373
• LogD (pH = 7.4): 4.318238
• Log P: 4.318238
• Molar Refractivity: 130.4869 cm^3
• Polarizability: 50.25516 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds