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

• ChemBase ID: 6007
• Molecular Formular: C22H21N5O3
• Molecular Mass: 403.43384
• Monoisotopic Mass: 403.16443956
• SMILES: c1c2c(c(ncn2)N2C[C@@H](CC2)Oc2nc3c(cccc3)nc2)cc(OC)c1OC
• Canonical SMILES: COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)Oc1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1
• InChIKey: UBIIFKJMNRPNMT-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160969432; 99444862
• PubChem CID: 11955614

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.0902662
• LogD (pH = 7.4): 3.320827
• Log P: 3.324763
• Molar Refractivity: 111.2937 cm^3
• Polarizability: 44.858917 Å^3
• Polar Surface Area: 82.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.1
• LOG S: -3.82
• Solubility (Water): 6.08e-02 g/l

DETAILS

DrugBank - DB08391

Drug information: experimental