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

• ChemBase ID: 223939
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: C12(N(c3c(C(=O)N1C)cccc3)C(=O)CC2)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1C)cccc2
• InChI: InChI=1S/C20H19N3O4/c1-22-18(25)15-8-3-4-9-16(15)23-17(24)10-11-20(22,23)19(26)21-13-6-5-7-14(12-13)27-2/h3-9,12H,10-11H2,1-2H3,(H,21,26)
• InChIKey: BHWYGVPLCBBGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279849
• PubChem CID: 17436480

CALCULATED PROPERTIES

• Acid pKa: 12.3047695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8189685
• LogD (pH = 7.4): 1.8189635
• Log P: 1.8189687
• Molar Refractivity: 99.7659 cm^3
• Polarizability: 37.291077 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds