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

• ChemBase ID: 224092
• Molecular Formular: C21H21N3O6
• Molecular Mass: 411.40794
• Monoisotopic Mass: 411.14303541
• SMILES: C12(N(c3c(C(=O)N1)cccc3)C(=O)CC2)C(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)NC(=O)C12CCC(=O)N2c2c(C(=O)N1)cccc2
• InChI: InChI=1S/C21H21N3O6/c1-28-15-10-12(11-16(29-2)18(15)30-3)22-20(27)21-9-8-17(25)24(21)14-7-5-4-6-13(14)19(26)23-21/h4-7,10-11H,8-9H2,1-3H3,(H,22,27)(H,23,26)
• InChIKey: RUGOHHASOARUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280002
• PubChem CID: 49652724

CALCULATED PROPERTIES

• Acid pKa: 12.388548
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.27995
• LogD (pH = 7.4): 1.2799459
• Log P: 1.27995
• Molar Refractivity: 107.7956 cm^3
• Polarizability: 40.549232 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds