5-methoxy-6-(2-methylprop-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: 218902
• Molecular Formular: C23H18N2O2
• Molecular Mass: 354.40122
• Monoisotopic Mass: 354.13682783
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OC)ccn4)cccc3
• Canonical SMILES: COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C23H18N2O2/c1-13(2)12-17-19(27-3)9-8-18-20(17)16-10-11-24-21-14-6-4-5-7-15(14)23(26)25(18)22(16)21/h4-11H,1,12H2,2-3H3
• InChIKey: JKCQDNNWZHKLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-6-(2-methylprop-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-methoxy-6-(2-methylprop-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: 164274812
• PubChem CID: 16408842

CALCULATED PROPERTIES

• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2883224
• LogD (pH = 7.4): 4.2912498
• Log P: 4.2912874
• Molar Refractivity: 104.9948 cm^3
• Polarizability: 44.07407 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds