methyl 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]propanoate

• ChemBase ID: 218165
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: N1(C(=O)NCCC(=O)OC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COC(=O)CCNC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C16H22N2O5/c1-21-13-8-11-5-7-18(10-12(11)9-14(13)22-2)16(20)17-6-4-15(19)23-3/h8-9H,4-7,10H2,1-3H3,(H,17,20)
• InChIKey: OOEIHLSCNODFOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]propanoate
• IUPAC Traditional name: methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoate

Database IDs

• PubChem SID: 164274075
• PubChem CID: 16408143

CALCULATED PROPERTIES

• Acid pKa: 14.8201475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6171035
• LogD (pH = 7.4): 0.6171035
• Log P: 0.6171035
• Molar Refractivity: 84.2344 cm^3
• Polarizability: 32.536263 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds