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

• ChemBase ID: 223949
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: [C@]12(N(c3c(C(=O)N1CCC)cccc3)C(=O)CC2)C(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: CCCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C23H25N3O5/c1-4-11-25-21(28)18-7-5-6-8-19(18)26-20(27)9-10-23(25,26)22(29)24-15-12-16(30-2)14-17(13-15)31-3/h5-8,12-14H,4,9-11H2,1-3H3,(H,24,29)/t23-/m1/s1
• InChIKey: FPAUPOMKZVKMSG-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279859
• PubChem CID: 49652609

CALCULATED PROPERTIES

• Acid pKa: 12.038666
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5406275
• LogD (pH = 7.4): 2.5406182
• Log P: 2.5406277
• Molar Refractivity: 115.5017 cm^3
• Polarizability: 43.4987 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds