2-(3,4-dimethoxyphenyl)-3-{3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-yl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 187195
• Molecular Formular: C26H26N4O3
• Molecular Mass: 442.50964
• Monoisotopic Mass: 442.20049071
• SMILES: n1(c(nc2c(c1=O)cccc2)c1cc(c(cc1)OC)OC)c1c([C@@H]2N(CCC2)C)cccn1
• Canonical SMILES: COc1ccc(cc1OC)c1nc2ccccc2c(=O)n1c1ncccc1[C@H]1CCCN1C
• InChI: InChI=1S/C26H26N4O3/c1-29-15-7-11-21(29)19-9-6-14-27-25(19)30-24(17-12-13-22(32-2)23(16-17)33-3)28-20-10-5-4-8-18(20)26(30)31/h4-6,8-10,12-14,16,21H,7,11,15H2,1-3H3/t21-/m1/s1
• InChIKey: WHPKFXMKIMXLIL-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-3-{3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-yl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-3-{3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-yl}quinazolin-4-one

Database IDs

• PubChem SID: 164243105
• PubChem CID: 16396761

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7561758
• LogD (pH = 7.4): 3.4729037
• Log P: 3.9776533
• Molar Refractivity: 129.5716 cm^3
• Polarizability: 48.470882 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds