5-(2-oxopropoxy)-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-19-one

• ChemBase ID: 218401
• Molecular Formular: C24H18N2O3
• Molecular Mass: 382.41132
• Monoisotopic Mass: 382.13174245
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)OCC(=O)C)ccn4)cccc3
• Canonical SMILES: C=CCc1c(OCC(=O)C)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C24H18N2O3/c1-3-6-17-20(29-13-14(2)27)10-9-19-21(17)18-11-12-25-22-15-7-4-5-8-16(15)24(28)26(19)23(18)22/h3-5,7-12H,1,6,13H2,2H3
• InChIKey: POHSGLRSBOJKIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-oxopropoxy)-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-19-one
• IUPAC Traditional name: 5-(2-oxopropoxy)-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-19-one

Database IDs

• PubChem SID: 164274311
• PubChem CID: 16408369

CALCULATED PROPERTIES

• Acid pKa: 18.275269
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8526518
• LogD (pH = 7.4): 3.8554986
• Log P: 3.855535
• Molar Refractivity: 110.3485 cm^3
• Polarizability: 45.916206 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds