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

• ChemBase ID: 216225
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)N2CCOCC2)[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H24N2O4/c1-12-14-11-16(22-3)15(21-2)10-13(14)4-5-19(12)17(20)18-6-8-23-9-7-18/h10-12H,4-9H2,1-3H3/t12-/m0/s1
• InChIKey: PSPRNBMCNGELSQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272135
• PubChem CID: 6571577

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.177964
• LogD (pH = 7.4): 1.1779641
• Log P: 1.1779641
• Molar Refractivity: 87.0713 cm^3
• Polarizability: 33.53857 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds