N-cyclopropyl-2-{[19-oxo-6-(prop-2-en-1-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetamide

• ChemBase ID: 218108
• Molecular Formular: C26H21N3O3
• Molecular Mass: 423.46324
• Monoisotopic Mass: 423.15829155
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)OCC(=O)NC1CC1)ccn4)cccc3
• Canonical SMILES: C=CCc1c(OCC(=O)NC2CC2)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C26H21N3O3/c1-2-5-18-21(32-14-22(30)28-15-8-9-15)11-10-20-23(18)19-12-13-27-24-16-6-3-4-7-17(16)26(31)29(20)25(19)24/h2-4,6-7,10-13,15H,1,5,8-9,14H2,(H,28,30)
• InChIKey: BAVIFLQGTGNVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{[19-oxo-6-(prop-2-en-1-yl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetamide
• IUPAC Traditional name: N-cyclopropyl-2-{[19-oxo-6-(prop-2-en-1-yl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetamide

Database IDs

• PubChem SID: 164274018
• PubChem CID: 16408086

CALCULATED PROPERTIES

• Acid pKa: 14.969776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4053357
• LogD (pH = 7.4): 3.4081712
• Log P: 3.4082074
• Molar Refractivity: 120.7275 cm^3
• Polarizability: 49.974045 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds