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

• ChemBase ID: 223504
• Molecular Formular: C20H19N3O5
• Molecular Mass: 381.38196
• Monoisotopic Mass: 381.13247072
• SMILES: C12(N(c3c(C(=O)N1)cccc3)C(=O)CC2)C(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)C12CCC(=O)N2c2c(C(=O)N1)cccc2
• InChI: InChI=1S/C20H19N3O5/c1-27-13-9-12(10-14(11-13)28-2)21-19(26)20-8-7-17(24)23(20)16-6-4-3-5-15(16)18(25)22-20/h3-6,9-11H,7-8H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: YALFRTZIBDZRDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279414
• PubChem CID: 49652273

CALCULATED PROPERTIES

• Acid pKa: 12.040988
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4376212
• LogD (pH = 7.4): 1.4376119
• Log P: 1.4376214
• Molar Refractivity: 101.3324 cm^3
• Polarizability: 38.000454 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds