N-(3,4-dimethoxyphenyl)-4-methyl-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

• ChemBase ID: 223923
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: C12(N(c3c(C(=O)N1C)cccc3)C(=O)CC2)C(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)NC(=O)C12CCC(=O)N2c2c(C(=O)N1C)cccc2
• InChI: InChI=1S/C21H21N3O5/c1-23-19(26)14-6-4-5-7-15(14)24-18(25)10-11-21(23,24)20(27)22-13-8-9-16(28-2)17(12-13)29-3/h4-9,12H,10-11H2,1-3H3,(H,22,27)
• InChIKey: YWSHJNTUXMUWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-4-methyl-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-4-methyl-1,5-dioxo-2H,3H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

Database IDs

• PubChem SID: 164279833
• PubChem CID: 49652593

CALCULATED PROPERTIES

• Acid pKa: 12.66936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6612973
• LogD (pH = 7.4): 1.6612952
• Log P: 1.6612974
• Molar Refractivity: 106.2291 cm^3
• Polarizability: 39.832703 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds