prop-2-en-1-yl 5,6-dimethoxy-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: 193004
• Molecular Formular: C23H18N4O5
• Molecular Mass: 430.41282
• Monoisotopic Mass: 430.1277197
• SMILES: n12c(c(c3c1nc1c(n3)cccc1)C(=O)OCC=C)[nH]c(=O)c1c2cc(c(c1)OC)OC
• Canonical SMILES: C=CCOC(=O)c1c2[nH]c(=O)c3c(n2c2c1nc1ccccc1n2)cc(c(c3)OC)OC
• InChI: InChI=1S/C23H18N4O5/c1-4-9-32-23(29)18-19-21(25-14-8-6-5-7-13(14)24-19)27-15-11-17(31-3)16(30-2)10-12(15)22(28)26-20(18)27/h4-8,10-11H,1,9H2,2-3H3,(H,26,28)
• InChIKey: ZGXWTGGQOCKYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 5,6-dimethoxy-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 5,6-dimethoxy-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: 164248914
• PubChem CID: 5579909

CALCULATED PROPERTIES

• Acid pKa: 9.748967
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6467755
• LogD (pH = 7.4): 3.6449065
• Log P: 3.6468
• Molar Refractivity: 125.9543 cm^3
• Polarizability: 46.072952 Å^3
• Polar Surface Area: 104.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds