1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-{4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamate

• ChemBase ID: 188998
• Molecular Formular: C25H21N3O4
• Molecular Mass: 427.45194
• Monoisotopic Mass: 427.15320617
• SMILES: C12=Nc3c(CN1CCC2OC(=O)Nc1cc2c(c4c(o2)cccc4)cc1OC)cccc3
• Canonical SMILES: COc1cc2c(cc1NC(=O)OC1CCN3C1=Nc1ccccc1C3)oc1c2cccc1
• InChI: InChI=1S/C25H21N3O4/c1-30-23-12-17-16-7-3-5-9-20(16)31-22(17)13-19(23)27-25(29)32-21-10-11-28-14-15-6-2-4-8-18(15)26-24(21)28/h2-9,12-13,21H,10-11,14H2,1H3,(H,27,29)
• InChIKey: PTKFADNXHNPQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamate
• IUPAC Traditional name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamate

Database IDs

• PubChem SID: 164244908
• PubChem CID: 3288891

CALCULATED PROPERTIES

• Acid pKa: 11.960363
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5892835
• LogD (pH = 7.4): 3.8270183
• Log P: 4.0317473
• Molar Refractivity: 122.2167 cm^3
• Polarizability: 47.656178 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds