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

• ChemBase ID: 224009
• Molecular Formular: C24H27N3O6
• Molecular Mass: 453.48768
• Monoisotopic Mass: 453.1899856
• SMILES: C12(N(c3c(C(=O)N1C(C)C)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)N1C(C)C)cccc2
• InChI: InChI=1S/C24H27N3O6/c1-14(2)26-22(29)16-8-6-7-9-17(16)27-20(28)10-11-24(26,27)23(30)25-15-12-18(31-3)21(33-5)19(13-15)32-4/h6-9,12-14H,10-11H2,1-5H3,(H,25,30)
• InChIKey: MFFKMMPLNFDTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279919
• PubChem CID: 49652660

CALCULATED PROPERTIES

• Acid pKa: 12.390142
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.277009
• LogD (pH = 7.4): 2.277005
• Log P: 2.277009
• Molar Refractivity: 121.8597 cm^3
• Polarizability: 46.041924 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds