9-oxo-N-(3,4,5-trimethoxyphenyl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide

• ChemBase ID: 222690
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)Nc1cc(c(c(c1)OC)OC)OC)cc3
• Canonical SMILES: COc1cc(NC(=O)c2ccc3c(c2)nc2n(c3=O)CCC2)cc(c1OC)OC
• InChI: InChI=1S/C21H21N3O5/c1-27-16-10-13(11-17(28-2)19(16)29-3)22-20(25)12-6-7-14-15(9-12)23-18-5-4-8-24(18)21(14)26/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,25)
• InChIKey: PBNWXUYPKKEWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-N-(3,4,5-trimethoxyphenyl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide
• IUPAC Traditional name: 9-oxo-N-(3,4,5-trimethoxyphenyl)-1H,2H,3H-pyrrolo[2,1-b]quinazoline-6-carboxamide

Database IDs

• PubChem SID: 164278600
• PubChem CID: 26642912

CALCULATED PROPERTIES

• Acid pKa: 10.823826
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8425279
• LogD (pH = 7.4): 1.8428292
• Log P: 1.8429905
• Molar Refractivity: 110.105 cm^3
• Polarizability: 39.99123 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds