2-[4-(4-methoxyphenyl)oxane-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 225259
• Molecular Formular: C22H25NO3
• Molecular Mass: 351.4388
• Monoisotopic Mass: 351.18344367
• SMILES: C(=O)(N1Cc2c(CC1)cccc2)C1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25NO3/c1-25-20-8-6-19(7-9-20)22(11-14-26-15-12-22)21(24)23-13-10-17-4-2-3-5-18(17)16-23/h2-9H,10-16H2,1H3
• InChIKey: OIWDWWDWVHMQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164281169
• PubChem CID: 27456182

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1345782
• LogD (pH = 7.4): 3.1345782
• Log P: 3.1345782
• Molar Refractivity: 101.9914 cm^3
• Polarizability: 39.449398 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds