methyl (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 221843
• Molecular Formular: C24H24N4O6
• Molecular Mass: 464.47056
• Monoisotopic Mass: 464.16958451
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H24N4O6/c1-32-20-9-16-18(10-21(20)33-2)26-13-28(23(16)30)12-22(29)27-19(24(31)34-3)8-14-11-25-17-7-5-4-6-15(14)17/h4-7,9-11,13,19,25H,8,12H2,1-3H3,(H,27,29)/t19-/m0/s1
• InChIKey: XBRFHJQYMWKYRC-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164277753
• PubChem CID: 29148410

CALCULATED PROPERTIES

• Acid pKa: 11.645553
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4750082
• LogD (pH = 7.4): 1.4754937
• Log P: 1.475522
• Molar Refractivity: 124.5791 cm^3
• Polarizability: 47.864445 Å^3
• Polar Surface Area: 122.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds