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

• ChemBase ID: 221401
• Molecular Formular: C26H30N4O5
• Molecular Mass: 478.5402
• Monoisotopic Mass: 478.22162008
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)N1Cc2c(CC1)cccc2)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)N1CCc2c(C1)cccc2)C(C)C
• InChI: InChI=1S/C26H30N4O5/c1-16(2)24(26(33)29-10-9-17-7-5-6-8-18(17)13-29)28-23(31)14-30-15-27-20-12-22(35-4)21(34-3)11-19(20)25(30)32/h5-8,11-12,15-16,24H,9-10,13-14H2,1-4H3,(H,28,31)/t24-/m0/s1
• InChIKey: KVJDXTBGNMZFMX-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277311
• PubChem CID: 29147266

CALCULATED PROPERTIES

• Acid pKa: 11.921311
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8662924
• LogD (pH = 7.4): 1.8667879
• Log P: 1.866806
• Molar Refractivity: 132.6379 cm^3
• Polarizability: 49.74543 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds