N-[2-(3,4-dimethoxyphenyl)ethyl]-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide

• ChemBase ID: 222268
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NCCc1cc(c(cc1)OC)OC)cc3
• Canonical SMILES: COc1cc(CCNC(=O)c2ccc3c(c2)nc2n(c3=O)CCC2)ccc1OC
• InChI: InChI=1S/C22H23N3O4/c1-28-18-8-5-14(12-19(18)29-2)9-10-23-21(26)15-6-7-16-17(13-15)24-20-4-3-11-25(20)22(16)27/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,23,26)
• InChIKey: AOPUWXACBOKDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazoline-6-carboxamide

Database IDs

• PubChem SID: 164278178
• PubChem CID: 9404262

CALCULATED PROPERTIES

• Acid pKa: 13.946671
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9956897
• LogD (pH = 7.4): 1.9962208
• Log P: 1.9962277
• Molar Refractivity: 111.451 cm^3
• Polarizability: 40.942932 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds