2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(2S)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]acetamide

• ChemBase ID: 221671
• Molecular Formular: C24H26N4O5
• Molecular Mass: 450.48704
• Monoisotopic Mass: 450.19031995
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)N1Cc2c(CC1)cccc2)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C24H26N4O5/c1-15(23(30)27-9-8-16-6-4-5-7-17(16)12-27)26-22(29)13-28-14-25-19-11-21(33-3)20(32-2)10-18(19)24(28)31/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3,(H,26,29)/t15-/m0/s1
• InChIKey: HWXGCONDGRMMFQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(2S)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamide

Database IDs

• PubChem SID: 164277581
• PubChem CID: 29147945

CALCULATED PROPERTIES

• Acid pKa: 11.9080715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.97879714
• LogD (pH = 7.4): 0.9792924
• Log P: 0.97931075
• Molar Refractivity: 123.6423 cm^3
• Polarizability: 46.075943 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds