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

• ChemBase ID: 223232
• Molecular Formular: C24H27N3O5
• Molecular Mass: 437.48828
• Monoisotopic Mass: 437.19507098
• SMILES: [C@]12(N(c3c(C(=O)N1CC(C)C)cccc3)C(=O)CC2)C(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)[C@]12CCC(=O)N2c2c(C(=O)N1CC(C)C)cccc2
• InChI: InChI=1S/C24H27N3O5/c1-15(2)14-26-22(29)19-7-5-6-8-20(19)27-21(28)9-10-24(26,27)23(30)25-16-11-17(31-3)13-18(12-16)32-4/h5-8,11-13,15H,9-10,14H2,1-4H3,(H,25,30)/t24-/m1/s1
• InChIKey: QEQRKYUMVUUZSV-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279142
• PubChem CID: 49652075

CALCULATED PROPERTIES

• Acid pKa: 12.038662
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9056003
• LogD (pH = 7.4): 2.905591
• Log P: 2.9056005
• Molar Refractivity: 119.9733 cm^3
• Polarizability: 45.333485 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds