1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate

• ChemBase ID: 189202
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: C12=Nc3c(CN1CCC2OC(=O)NCc1ccc(cc1)OC)cccc3
• Canonical SMILES: COc1ccc(cc1)CNC(=O)OC1CCN2C1=Nc1ccccc1C2
• InChI: InChI=1S/C20H21N3O3/c1-25-16-8-6-14(7-9-16)12-21-20(24)26-18-10-11-23-13-15-4-2-3-5-17(15)22-19(18)23/h2-9,18H,10-13H2,1H3,(H,21,24)
• InChIKey: LBTJJTDKGVUZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate
• IUPAC Traditional name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate

Database IDs

• PubChem SID: 164245112
• PubChem CID: 42648559

CALCULATED PROPERTIES

• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.133652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1181802
• LogD (pH = 7.4): 2.3559234
• Log P: 2.5606506
• Molar Refractivity: 100.1021 cm^3
• Polarizability: 37.61169 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds