(3S)-6,7-dimethoxy-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 218258
• Molecular Formular: C22H21N3O6
• Molecular Mass: 423.41864
• Monoisotopic Mass: 423.14303541
• SMILES: N1(C(=O)Cn2c(=O)c3c(nc2)cccc3)[C@@H](Cc2c(C1)cc(c(c2)OC)OC)C(=O)O
• Canonical SMILES: COc1cc2CN(C(=O)Cn3cnc4c(c3=O)cccc4)[C@@H](Cc2cc1OC)C(=O)O
• InChI: InChI=1S/C22H21N3O6/c1-30-18-8-13-7-17(22(28)29)25(10-14(13)9-19(18)31-2)20(26)11-24-12-23-16-6-4-3-5-15(16)21(24)27/h3-6,8-9,12,17H,7,10-11H2,1-2H3,(H,28,29)/t17-/m0/s1
• InChIKey: YUJLMCHFNLVFDG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-6,7-dimethoxy-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S)-6,7-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 164274168
• PubChem CID: 16408233

CALCULATED PROPERTIES

• Acid pKa: 3.366205
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0890578
• LogD (pH = 7.4): -2.2427213
• Log P: 0.7411109
• Molar Refractivity: 112.1748 cm^3
• Polarizability: 41.740788 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds