(2R)-N-(2H-1,3-benzodioxol-5-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride

• ChemBase ID: 211360
• Molecular Formular: C20H22ClN3O4
• Molecular Mass: 403.85938
• Monoisotopic Mass: 403.12988388
• SMILES: C(=O)(N[C@@H](C(=O)Nc1cc2c(OCO2)cc1)C)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: C[C@H](C(=O)Nc1ccc2c(c1)OCO2)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C20H21N3O4.ClH/c1-12(19(24)23-15-6-7-17-18(9-15)27-11-26-17)22-20(25)16-8-13-4-2-3-5-14(13)10-21-16;/h2-7,9,12,16,21H,8,10-11H2,1H3,(H,22,25)(H,23,24);1H/t12-,16+;/m1./s1
• InChIKey: YSWYPWOWODCWRA-KKJWGQAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-(2H-1,3-benzodioxol-5-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride
• IUPAC Traditional name: (2R)-N-(2H-1,3-benzodioxol-5-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride

Database IDs

• PubChem SID: 164267270
• PubChem CID: 44666900

CALCULATED PROPERTIES

• Acid pKa: 12.085501
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.26272202
• LogD (pH = 7.4): 1.3886377
• Log P: 1.7824391
• Molar Refractivity: 99.7871 cm^3
• Polarizability: 38.489166 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds