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

• ChemBase ID: 223468
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: [C@]12(N(c3c(C(=O)N1CC)cccc3)C(=O)CC2)C(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)[C@]12CCC(=O)N2c2c(C(=O)N1CC)cccc2
• InChI: InChI=1S/C22H23N3O5/c1-4-24-20(27)17-7-5-6-8-18(17)25-19(26)9-10-22(24,25)21(28)23-14-11-15(29-2)13-16(12-14)30-3/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,28)/t22-/m1/s1
• InChIKey: MRIWPSPHWQVGEC-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279378
• PubChem CID: 49652250

CALCULATED PROPERTIES

• Acid pKa: 12.038671
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0181053
• LogD (pH = 7.4): 2.018096
• Log P: 2.0181053
• Molar Refractivity: 110.9777 cm^3
• Polarizability: 41.66482 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds