1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-benzylcarbamate

• ChemBase ID: 188851
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: C12=Nc3c(CN1CCC2OC(=O)NCc1ccccc1)cccc3
• Canonical SMILES: O=C(OC1CCN2C1=Nc1ccccc1C2)NCc1ccccc1
• InChI: InChI=1S/C19H19N3O2/c23-19(20-12-14-6-2-1-3-7-14)24-17-10-11-22-13-15-8-4-5-9-16(15)21-18(17)22/h1-9,17H,10-13H2,(H,20,23)
• InChIKey: QCYQMQAFDHSMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-benzylcarbamate
• IUPAC Traditional name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-benzylcarbamate

Database IDs

• PubChem SID: 164244761
• PubChem CID: 3381524

CALCULATED PROPERTIES

• Acid pKa: 14.291958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2758514
• LogD (pH = 7.4): 2.5135949
• Log P: 2.7183218
• Molar Refractivity: 93.6389 cm^3
• Polarizability: 35.09012 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds