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

• ChemBase ID: 223314
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: [C@]12(N(c3c(C(=O)N1CCC)cccc3)C(=O)CC2)C(=O)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: CCCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C23H23N3O4/c1-3-14-25-21(29)18-6-4-5-7-19(18)26-20(28)12-13-23(25,26)22(30)24-17-10-8-16(9-11-17)15(2)27/h4-11H,3,12-14H2,1-2H3,(H,24,30)/t23-/m1/s1
• InChIKey: PKILOSHGBGCJJA-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279224
• PubChem CID: 49652128

CALCULATED PROPERTIES

• Acid pKa: 12.188921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4136176
• LogD (pH = 7.4): 2.4136112
• Log P: 2.4136178
• Molar Refractivity: 112.9781 cm^3
• Polarizability: 42.178066 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds