N-methyl-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: 227403
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NC
• Canonical SMILES: CNC(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C22H20N4O2/c1-23-19(27)11-13-25-18-9-5-3-6-14(18)15-10-12-26-21(20(15)25)24-17-8-4-2-7-16(17)22(26)28/h2-9H,10-13H2,1H3,(H,23,27)
• InChIKey: OIUNOLWTXBLCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-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-methyl-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: 164283313
• PubChem CID: 71754532

CALCULATED PROPERTIES

• Acid pKa: 15.403047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2651727
• LogD (pH = 7.4): 2.265346
• Log P: 2.2653482
• Molar Refractivity: 109.6303 cm^3
• Polarizability: 41.292927 Å^3
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds