6,7-dimethoxy-4-[(3R)-3-(naphthalen-2-yloxy)pyrrolidin-1-yl]quinazoline

• ChemBase ID: 6005
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: c1c(c(OC)cc2c(ncnc12)N1C[C@@H](CC1)Oc1ccc2ccccc2c1)OC
• Canonical SMILES: COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H23N3O3/c1-28-22-12-20-21(13-23(22)29-2)25-15-26-24(20)27-10-9-19(14-27)30-18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11-13,15,19H,9-10,14H2,1-2H3/t19-/m1/s1
• InChIKey: UPTQSRGSSJRBKJ-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-4-[(3R)-3-(naphthalen-2-yloxy)pyrrolidin-1-yl]quinazoline
• IUPAC Traditional name: 6,7-dimethoxy-4-[(3R)-3-(naphthalen-2-yloxy)pyrrolidin-1-yl]quinazoline
• Synonyms: 6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE

Database IDs

• PubChem SID: 99444860; 160969430
• PubChem CID: 15991588

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.159464
• LogD (pH = 7.4): 4.3900137
• Log P: 4.3939495
• Molar Refractivity: 116.038 cm^3
• Polarizability: 46.666775 Å^3
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.51
• LOG S: -4.71
• Solubility (Water): 7.89e-03 g/l

DETAILS

DrugBank - DB08389

Drug information: experimental