N-(2-methoxyethyl)-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide

• ChemBase ID: 227690
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C24H24N4O3/c1-31-15-12-25-21(29)11-14-27-20-9-5-3-6-16(20)17-10-13-28-23(22(17)27)26-19-8-4-2-7-18(19)24(28)30/h2-9H,10-15H2,1H3,(H,25,29)
• InChIKey: PIHXNHMLEIZINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide

Database IDs

• PubChem SID: 164283600
• PubChem CID: 71754812

CALCULATED PROPERTIES

• Acid pKa: 15.227923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.218197
• LogD (pH = 7.4): 2.2183704
• Log P: 2.2183726
• Molar Refractivity: 120.6738 cm^3
• Polarizability: 45.665154 Å^3
• Polar Surface Area: 75.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds