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

• ChemBase ID: 191756
• Molecular Formular: C25H24N4O2
• Molecular Mass: 412.48366
• Monoisotopic Mass: 412.18992603
• SMILES: n1(c(nc2c(c1=O)cccc2)c1ccc(cc1)OC)c1c([C@H]2N(CCC2)C)cccn1
• Canonical SMILES: COc1ccc(cc1)c1nc2ccccc2c(=O)n1c1ncccc1[C@@H]1CCCN1C
• InChI: InChI=1S/C25H24N4O2/c1-28-16-6-10-22(28)20-8-5-15-26-24(20)29-23(17-11-13-18(31-2)14-12-17)27-21-9-4-3-7-19(21)25(29)30/h3-5,7-9,11-15,22H,6,10,16H2,1-2H3/t22-/m0/s1
• InChIKey: DCBPZXJQMSMMON-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247666
• PubChem CID: 16397725

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.9065273
• LogD (pH = 7.4): 3.6252222
• Log P: 4.1353245
• Molar Refractivity: 123.1084 cm^3
• Polarizability: 45.955837 Å^3
• Polar Surface Area: 58.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds