2-{[6-(2-methylprop-2-en-1-yl)-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)acetamide

• ChemBase ID: 218815
• Molecular Formular: C30H24N4O3
• Molecular Mass: 488.53656
• Monoisotopic Mass: 488.18484065
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)NCc1ccncc1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1)NCc1ccncc1
• InChI: InChI=1S/C30H24N4O3/c1-18(2)15-23-25(37-17-26(35)33-16-19-9-12-31-13-10-19)8-7-24-27(23)22-11-14-32-28-20-5-3-4-6-21(20)30(36)34(24)29(22)28/h3-14H,1,15-17H2,2H3,(H,33,35)
• InChIKey: HQWSSGHWAJCFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(2-methylprop-2-en-1-yl)-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)acetamide
• IUPAC Traditional name: 2-{[6-(2-methylprop-2-en-1-yl)-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)acetamide

Database IDs

• PubChem SID: 164274725
• PubChem CID: 16408762

CALCULATED PROPERTIES

• Acid pKa: 14.067527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5802462
• LogD (pH = 7.4): 3.6911476
• Log P: 3.6928048
• Molar Refractivity: 140.254 cm^3
• Polarizability: 57.56459 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