N-(2-methylpropyl)-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: 227452
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2)C
• InChI: InChI=1S/C25H26N4O2/c1-16(2)15-26-22(30)12-14-28-21-10-6-4-7-17(21)18-11-13-29-24(23(18)28)27-20-9-5-3-8-19(20)25(29)31/h3-10,16H,11-15H2,1-2H3,(H,26,30)
• InChIKey: UOXLJZINQDMELF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-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-methylpropyl)-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: 164283362
• PubChem CID: 71754582

CALCULATED PROPERTIES

• Acid pKa: 15.424896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5094757
• LogD (pH = 7.4): 3.509649
• Log P: 3.5096514
• Molar Refractivity: 123.3745 cm^3
• Polarizability: 46.82417 Å^3
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds