methyl (3R)-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

• ChemBase ID: 194467
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: N1(C(=O)Nc2c(C(=O)OC)cccc2)[C@H](Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1Cc2ccccc2CN1C(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C20H20N2O5/c1-26-18(23)15-9-5-6-10-16(15)21-20(25)22-12-14-8-4-3-7-13(14)11-17(22)19(24)27-2/h3-10,17H,11-12H2,1-2H3,(H,21,25)/t17-/m1/s1
• InChIKey: AHMQAWPERPLUMN-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R)-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC Traditional name: methyl (3R)-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-3,4-dihydro-1H-isoquinoline-3-carboxylate

Database IDs

• PubChem SID: 164250377
• PubChem CID: 6567990

CALCULATED PROPERTIES

• Acid pKa: 11.728559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5784347
• LogD (pH = 7.4): 3.5784156
• Log P: 3.578435
• Molar Refractivity: 99.9376 cm^3
• Polarizability: 37.78756 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds