N-(2-hydroxyethyl)-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: 227871
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCCO
• Canonical SMILES: OCCNC(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C23H22N4O3/c28-14-11-24-20(29)10-13-26-19-8-4-2-5-15(19)16-9-12-27-22(21(16)26)25-18-7-3-1-6-17(18)23(27)30/h1-8,28H,9-14H2,(H,24,29)
• InChIKey: RWCCEAXUMPXMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-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-hydroxyethyl)-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: 164283781
• PubChem CID: 71754989

CALCULATED PROPERTIES

• Acid pKa: 15.033215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5750706
• LogD (pH = 7.4): 1.575244
• Log P: 1.5752462
• Molar Refractivity: 115.9226 cm^3
• Polarizability: 43.750546 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds