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}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 218800
• Molecular Formular: C29H22N4O3
• Molecular Mass: 474.50998
• Monoisotopic Mass: 474.16919058
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)OCC(=O)NCc1ccncc1)ccn4)cccc3
• Canonical SMILES: C=CCc1c(OCC(=O)NCc2ccncc2)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C29H22N4O3/c1-2-5-21-24(36-17-25(34)32-16-18-10-13-30-14-11-18)9-8-23-26(21)22-12-15-31-27-19-6-3-4-7-20(19)29(35)33(23)28(22)27/h2-4,6-15H,1,5,16-17H2,(H,32,34)
• InChIKey: LIFXTUFOFGTMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC 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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)acetamide

Database IDs

• PubChem SID: 164274710
• PubChem CID: 16408747

CALCULATED PROPERTIES

• Acid pKa: 14.023635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.336885
• LogD (pH = 7.4): 3.447786
• Log P: 3.4494436
• Molar Refractivity: 135.972 cm^3
• Polarizability: 55.717903 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds