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

• ChemBase ID: 188875
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: C12=Nc3c(CN1CCC2OC(=O)NCc1cc(c(cc1)OC)OC)cccc3
• Canonical SMILES: COc1cc(CNC(=O)OC2CCN3C2=Nc2ccccc2C3)ccc1OC
• InChI: InChI=1S/C21H23N3O4/c1-26-17-8-7-14(11-19(17)27-2)12-22-21(25)28-18-9-10-24-13-15-5-3-4-6-16(15)23-20(18)24/h3-8,11,18H,9-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: QKCPNTDWGNGXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244785
• PubChem CID: 3727342

CALCULATED PROPERTIES

• Acid pKa: 14.012942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9605089
• LogD (pH = 7.4): 2.1982522
• Log P: 2.4029791
• Molar Refractivity: 106.5653 cm^3
• Polarizability: 40.141953 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds