2-{2-[(3S)-3-carbamoyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}benzoic acid

• ChemBase ID: 225573
• Molecular Formular: C21H22N2O6
• Molecular Mass: 398.40918
• Monoisotopic Mass: 398.14778643
• SMILES: N1(C(=O)Cc2c(C(=O)O)cccc2)[C@@H](Cc2c(C1)cc(c(c2)OC)OC)C(=O)N
• Canonical SMILES: COc1cc2C[C@@H](C(=O)N)N(Cc2cc1OC)C(=O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H22N2O6/c1-28-17-8-13-7-16(20(22)25)23(11-14(13)9-18(17)29-2)19(24)10-12-5-3-4-6-15(12)21(26)27/h3-6,8-9,16H,7,10-11H2,1-2H3,(H2,22,25)(H,26,27)/t16-/m0/s1
• InChIKey: QBIZAJLYWQRMOL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3S)-3-carbamoyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}benzoic acid
• IUPAC Traditional name: 2-{2-[(3S)-3-carbamoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl}benzoic acid

Database IDs

• PubChem SID: 164281483
• PubChem CID: 71753358

CALCULATED PROPERTIES

• Acid pKa: 3.8516214
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.41135374
• LogD (pH = 7.4): -1.9969106
• Log P: 1.2410026
• Molar Refractivity: 104.7381 cm^3
• Polarizability: 40.075787 Å^3
• Polar Surface Area: 119.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds