1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(3-methylpyridin-2-yl)carbamate

• ChemBase ID: 214085
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: C12=Nc3c(CN1CCC2OC(=O)Nc1ncccc1C)cccc3
• Canonical SMILES: O=C(Nc1ncccc1C)OC1CCN2C1=Nc1ccccc1C2
• InChI: InChI=1S/C18H18N4O2/c1-12-5-4-9-19-16(12)21-18(23)24-15-8-10-22-11-13-6-2-3-7-14(13)20-17(15)22/h2-7,9,15H,8,10-11H2,1H3,(H,19,21,23)
• InChIKey: COOSTMCHHFXMDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(3-methylpyridin-2-yl)carbamate
• IUPAC Traditional name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(3-methylpyridin-2-yl)carbamate

Database IDs

• PubChem SID: 164269995
• PubChem CID: 4869425

CALCULATED PROPERTIES

• Acid pKa: 12.959187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4409666
• LogD (pH = 7.4): 2.6966639
• Log P: 2.9016235
• Molar Refractivity: 93.7825 cm^3
• Polarizability: 34.115913 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds