N-(2-methylpropyl)-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)propanamide

• ChemBase ID: 217218
• Molecular Formular: C25H23N3O3
• Molecular Mass: 413.46842
• Monoisotopic Mass: 413.17394161
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCC(C)C)C)ccn4)cccc3
• Canonical SMILES: CC(CNC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C)C
• InChI: InChI=1S/C25H23N3O3/c1-14(2)13-27-24(29)15(3)31-16-8-9-21-20(12-16)18-10-11-26-22-17-6-4-5-7-19(17)25(30)28(21)23(18)22/h4-12,14-15H,13H2,1-3H3,(H,27,29)
• InChIKey: IVGOHKZWNCKWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-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)propanamide
• IUPAC Traditional name: N-(2-methylpropyl)-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)propanamide

Database IDs

• PubChem SID: 164273128
• PubChem CID: 16407317

CALCULATED PROPERTIES

• Acid pKa: 15.116269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6543052
• LogD (pH = 7.4): 3.6571038
• Log P: 3.6571395
• Molar Refractivity: 117.4671 cm^3
• Polarizability: 49.104088 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds