2-({19-oxo-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)propanamide

• ChemBase ID: 216996
• Molecular Formular: C27H20N4O3
• Molecular Mass: 448.4727
• Monoisotopic Mass: 448.15354052
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCc1ccncc1)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)NCc1ccncc1)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C27H20N4O3/c1-16(26(32)30-15-17-8-11-28-12-9-17)34-18-6-7-23-22(14-18)20-10-13-29-24-19-4-2-3-5-21(19)27(33)31(23)25(20)24/h2-14,16H,15H2,1H3,(H,30,32)
• InChIKey: VPRJVVRSQGGNKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({19-oxo-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)propanamide
• IUPAC Traditional name: 2-({19-oxo-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)propanamide

Database IDs

• PubChem SID: 164272906
• PubChem CID: 16407141

CALCULATED PROPERTIES

• Acid pKa: 13.818284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.807116
• LogD (pH = 7.4): 2.9179802
• Log P: 2.9196372
• Molar Refractivity: 126.1786 cm^3
• Polarizability: 52.26034 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds