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

• ChemBase ID: 221327
• Molecular Formular: C25H27N5O5
• Molecular Mass: 477.51238
• Monoisotopic Mass: 477.20121899
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N5O5/c1-34-21-11-18-20(12-22(21)35-2)29-15-30(25(18)33)14-24(32)27-10-8-23(31)26-9-7-16-13-28-19-6-4-3-5-17(16)19/h3-6,11-13,15,28H,7-10,14H2,1-2H3,(H,26,31)(H,27,32)
• InChIKey: VUCVRDKHHIAVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277237
• PubChem CID: 29147084

CALCULATED PROPERTIES

• Acid pKa: 14.669212
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7709044
• LogD (pH = 7.4): 0.7714114
• Log P: 0.7714179
• Molar Refractivity: 131.483 cm^3
• Polarizability: 50.135006 Å^3
• Polar Surface Area: 125.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds