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}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 227529
• Molecular Formular: C26H26N4O3
• Molecular Mass: 442.50964
• Monoisotopic Mass: 442.20049071
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2)NCC1CCCO1
• InChI: InChI=1S/C26H26N4O3/c31-23(27-16-17-6-5-15-33-17)12-14-29-22-10-4-2-7-18(22)19-11-13-30-25(24(19)29)28-21-9-3-1-8-20(21)26(30)32/h1-4,7-10,17H,5-6,11-16H2,(H,27,31)
• InChIKey: DWPIZYPAPMXQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 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}-N-(oxolan-2-ylmethyl)propanamide

Database IDs

• PubChem SID: 164283439
• PubChem CID: 71754658

CALCULATED PROPERTIES

• Acid pKa: 15.238817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6837616
• LogD (pH = 7.4): 2.683935
• Log P: 2.6839373
• Molar Refractivity: 127.885 cm^3
• Polarizability: 48.620007 Å^3
• Polar Surface Area: 75.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds