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

• ChemBase ID: 223206
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: [C@]12(N(c3c(C(=O)N1CCCC)cccc3)C(=O)CC2)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: CCCCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C23H25N3O4/c1-3-4-15-25-21(28)18-7-5-6-8-19(18)26-20(27)13-14-23(25,26)22(29)24-16-9-11-17(30-2)12-10-16/h5-12H,3-4,13-15H2,1-2H3,(H,24,29)/t23-/m1/s1
• InChIKey: KCAQQVAOHHZFII-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279116
• PubChem CID: 49652057

CALCULATED PROPERTIES

• Acid pKa: 13.013094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1428676
• LogD (pH = 7.4): 3.1428666
• Log P: 3.1428676
• Molar Refractivity: 113.6395 cm^3
• Polarizability: 42.797607 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds