4,7,7-trimethyl-1-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 192887
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23NO3/c1-17(2)18(3)9-10-19(17,23-16(18)22)15(21)20-11-8-13-6-4-5-7-14(13)12-20/h4-7H,8-12H2,1-3H3
• InChIKey: BCOOHAJVMHYSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-1-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

Database IDs

• PubChem SID: 164248797
• PubChem CID: 2941084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.13323
• LogD (pH = 7.4): 3.13323
• Log P: 3.13323
• Molar Refractivity: 86.4551 cm^3
• Polarizability: 34.051754 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds