N-hexyl-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-nonaene-10-carboxamide

• ChemBase ID: 217463
• Molecular Formular: C25H23N3O2
• Molecular Mass: 397.46902
• Monoisotopic Mass: 397.17902699
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCCCCC)cccc3
• Canonical SMILES: CCCCCCNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C25H23N3O2/c1-2-3-4-9-14-26-24(29)20-15-19-16-10-7-8-13-21(16)28-23(19)22(27-20)17-11-5-6-12-18(17)25(28)30/h5-8,10-13,15H,2-4,9,14H2,1H3,(H,26,29)
• InChIKey: XOEILLFPOXCSSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hexyl-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
• IUPAC Traditional name: N-hexyl-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: 164273373
• PubChem CID: 8016777

CALCULATED PROPERTIES

• Acid pKa: 15.082487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7802296
• LogD (pH = 7.4): 4.7802296
• Log P: 4.7802296
• Molar Refractivity: 116.641 cm^3
• Polarizability: 48.26542 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds