19-oxo-N-[3-(propan-2-yloxy)propyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

• ChemBase ID: 217404
• Molecular Formular: C25H23N3O3
• Molecular Mass: 413.46842
• Monoisotopic Mass: 413.17394161
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCCOC(C)C)cccc3
• Canonical SMILES: CC(OCCCNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)C
• InChI: InChI=1S/C25H23N3O3/c1-15(2)31-13-7-12-26-24(29)20-14-19-16-8-5-6-11-21(16)28-23(19)22(27-20)17-9-3-4-10-18(17)25(28)30/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,26,29)
• InChIKey: ASXPTLYWBUHTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 19-oxo-N-[3-(propan-2-yloxy)propyl]-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-nonaene-10-carboxamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-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-nonaene-10-carboxamide

Database IDs

• PubChem SID: 164273314
• PubChem CID: 8016744

CALCULATED PROPERTIES

• Acid pKa: 15.081317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3535604
• LogD (pH = 7.4): 3.3535607
• Log P: 3.3535607
• Molar Refractivity: 118.6417 cm^3
• Polarizability: 48.90773 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds