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

• ChemBase ID: 223746
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: [C@]12(N(c3c(C(=O)N1CCC)cccc3)C(=O)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CCCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-2-14-23-19(26)16-10-6-7-11-17(16)24-18(25)12-13-21(23,24)20(27)22-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,27)/t21-/m1/s1
• InChIKey: LSEPIFMAHFKHJC-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279656
• PubChem CID: 25959804

CALCULATED PROPERTIES

• Acid pKa: 12.592462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8559701
• LogD (pH = 7.4): 2.8559675
• Log P: 2.8559704
• Molar Refractivity: 102.5753 cm^3
• Polarizability: 38.429863 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds