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

• ChemBase ID: 223526
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: [C@]12(N(c3c(C(=O)N1CCC)cccc3)C(=O)CC2)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: CCCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C22H23N3O4/c1-3-14-24-20(27)17-6-4-5-7-18(17)25-19(26)12-13-22(24,25)21(28)23-15-8-10-16(29-2)11-9-15/h4-11H,3,12-14H2,1-2H3,(H,23,28)/t22-/m1/s1
• InChIKey: NFZWTIHUUGKDOG-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279436
• PubChem CID: 49652293

CALCULATED PROPERTIES

• Acid pKa: 13.013094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.698299
• LogD (pH = 7.4): 2.698298
• Log P: 2.698299
• Molar Refractivity: 109.0385 cm^3
• Polarizability: 40.960964 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds