1-{9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carbonyl}piperidine-4-carboxamide

• ChemBase ID: 222492
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)N1CCC(C(=O)N)CC1)cc3
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)c1ccc2c(c1)nc1n(c2=O)CCC1
• InChI: InChI=1S/C18H20N4O3/c19-16(23)11-5-8-21(9-6-11)17(24)12-3-4-13-14(10-12)20-15-2-1-7-22(15)18(13)25/h3-4,10-11H,1-2,5-9H2,(H2,19,23)
• InChIKey: RHWHTSUJHBZCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carbonyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazoline-6-carbonyl}piperidine-4-carboxamide

Database IDs

• PubChem SID: 164278402
• PubChem CID: 32978364

CALCULATED PROPERTIES

• Acid pKa: 15.421609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21224959
• LogD (pH = 7.4): -0.21172668
• Log P: -0.21172
• Molar Refractivity: 94.2578 cm^3
• Polarizability: 34.197388 Å^3
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds