(1S)-2-(furan-2-carbonyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 192145
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: N1(C(=O)c2occc2)[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)c1ccco1
• InChI: InChI=1S/C17H19NO4/c1-11-13-10-16(21-3)15(20-2)9-12(13)6-7-18(11)17(19)14-5-4-8-22-14/h4-5,8-11H,6-7H2,1-3H3/t11-/m0/s1
• InChIKey: KDTQDGMHHVPHEB-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-(furan-2-carbonyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (1S)-2-(furan-2-carbonyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164248055
• PubChem CID: 7081667

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.197079
• LogD (pH = 7.4): 2.197079
• Log P: 2.197079
• Molar Refractivity: 82.5881 cm^3
• Polarizability: 31.315002 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds