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

• ChemBase ID: 223467
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: [C@]12(N(c3c(C(=O)N1CC)cccc3)C(=O)CC2)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)[C@]12CCC(=O)N2c2c(C(=O)N1CC)cccc2
• InChI: InChI=1S/C21H21N3O4/c1-3-23-19(26)16-9-4-5-10-17(16)24-18(25)11-12-21(23,24)20(27)22-14-7-6-8-15(13-14)28-2/h4-10,13H,3,11-12H2,1-2H3,(H,22,27)/t21-/m1/s1
• InChIKey: IXPJHGHPEKKLSM-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279377
• PubChem CID: 25958093

CALCULATED PROPERTIES

• Acid pKa: 12.3044815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1757765
• LogD (pH = 7.4): 2.1757715
• Log P: 2.1757767
• Molar Refractivity: 104.5145 cm^3
• Polarizability: 39.125927 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds