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

• ChemBase ID: 221553
• Molecular Formular: C25H27N5O5
• Molecular Mass: 477.51238
• Monoisotopic Mass: 477.20121899
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H27N5O5/c1-15(24(32)26-9-8-16-12-27-19-7-5-4-6-17(16)19)29-23(31)13-30-14-28-20-11-22(35-3)21(34-2)10-18(20)25(30)33/h4-7,10-12,14-15,27H,8-9,13H2,1-3H3,(H,26,32)(H,29,31)/t15-/m0/s1
• InChIKey: UZNSZUDKBLPTAK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277463
• PubChem CID: 29147645

CALCULATED PROPERTIES

• Acid pKa: 12.022166
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1026558
• LogD (pH = 7.4): 1.1031537
• Log P: 1.1031694
• Molar Refractivity: 131.2775 cm^3
• Polarizability: 50.135006 Å^3
• Polar Surface Area: 125.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds