methyl 2-{[19-oxo-6-(prop-2-en-1-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetate

• ChemBase ID: 218227
• Molecular Formular: C24H18N2O4
• Molecular Mass: 398.41072
• Monoisotopic Mass: 398.12665707
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)OCC(=O)OC)ccn4)cccc3
• Canonical SMILES: C=CCc1c(OCC(=O)OC)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C24H18N2O4/c1-3-6-16-19(30-13-20(27)29-2)10-9-18-21(16)17-11-12-25-22-14-7-4-5-8-15(14)24(28)26(18)23(17)22/h3-5,7-12H,1,6,13H2,2H3
• InChIKey: YDEVNCDXPHIVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[19-oxo-6-(prop-2-en-1-yl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[19-oxo-6-(prop-2-en-1-yl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetate

Database IDs

• PubChem SID: 164274137
• PubChem CID: 16408202

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6689408
• LogD (pH = 7.4): 3.6717672
• Log P: 3.6718035
• Molar Refractivity: 111.5665 cm^3
• Polarizability: 46.559433 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds