prop-2-en-1-yl 9-oxo-2,10,14,21-tetraazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate

• ChemBase ID: 193087
• Molecular Formular: C21H14N4O3
• Molecular Mass: 370.36086
• Monoisotopic Mass: 370.10659033
• SMILES: n12c(c(c3c1nc1c(n3)cccc1)C(=O)OCC=C)[nH]c(=O)c1c2cccc1
• Canonical SMILES: C=CCOC(=O)c1c2[nH]c(=O)c3c(n2c2c1nc1ccccc1n2)cccc3
• InChI: InChI=1S/C21H14N4O3/c1-2-11-28-21(27)16-17-19(23-14-9-5-4-8-13(14)22-17)25-15-10-6-3-7-12(15)20(26)24-18(16)25/h2-10H,1,11H2,(H,24,26)
• InChIKey: WUGZRGKTGYDEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 9-oxo-2,10,14,21-tetraazapentacyclo[11.8.0.0^2,^1^1.0^3,^8.0^1^5,^2^0]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate
• IUPAC Traditional name: prop-2-en-1-yl 9-oxo-2,10,14,21-tetraazapentacyclo[11.8.0.0^2,^1^1.0^3,^8.0^1^5,^2^0]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate

Database IDs

• PubChem SID: 164248997
• PubChem CID: 5579935

CALCULATED PROPERTIES

• Acid pKa: 9.728701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1521745
• LogD (pH = 7.4): 4.150216
• Log P: 4.1522
• Molar Refractivity: 113.0279 cm^3
• Polarizability: 41.048187 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds