6,7-dimethoxy-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 221888
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C22H29N3O4/c1-21(2)8-14-9-22(3,11-21)12-25(14)19(26)10-24-13-23-16-7-18(29-5)17(28-4)6-15(16)20(24)27/h6-7,13-14H,8-12H2,1-5H3
• InChIKey: VDERAWINFXGSAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6,7-dimethoxy-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)quinazolin-4-one

Database IDs

• PubChem SID: 164277798
• PubChem CID: 42648918

CALCULATED PROPERTIES

• Acid pKa: 16.200031
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9621629
• LogD (pH = 7.4): 1.9626706
• Log P: 1.962677
• Molar Refractivity: 110.9977 cm^3
• Polarizability: 41.896122 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds