N-(butan-2-yl)-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: 217785
• Molecular Formular: C27H25N3O3
• Molecular Mass: 439.5057
• Monoisotopic Mass: 439.18959168
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)OCC(=O)NC(CC)C)ccn4)cccc3
• Canonical SMILES: C=CCc1c(OCC(=O)NC(CC)C)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C27H25N3O3/c1-4-8-19-22(33-15-23(31)29-16(3)5-2)12-11-21-24(19)20-13-14-28-25-17-9-6-7-10-18(17)27(32)30(21)26(20)25/h4,6-7,9-14,16H,1,5,8,15H2,2-3H3,(H,29,31)
• InChIKey: XPOOYEHQQLDCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-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: 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}-N-(sec-butyl)acetamide

Database IDs

• PubChem SID: 164273695
• PubChem CID: 16407780

CALCULATED PROPERTIES

• Acid pKa: 15.10218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.235677
• LogD (pH = 7.4): 4.238512
• Log P: 4.2385483
• Molar Refractivity: 127.2077 cm^3
• Polarizability: 52.562954 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds