N-hexyl-16,17-dimethoxy-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: 217511
• Molecular Formular: C27H27N3O4
• Molecular Mass: 457.52098
• Monoisotopic Mass: 457.20015636
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCCCCC)ccc(c3OC)OC
• Canonical SMILES: CCCCCCNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccc(c(c1c3=O)OC)OC
• InChI: InChI=1S/C27H27N3O4/c1-4-5-6-9-14-28-26(31)19-15-18-16-10-7-8-11-20(16)30-24(18)23(29-19)17-12-13-21(33-2)25(34-3)22(17)27(30)32/h7-8,10-13,15H,4-6,9,14H2,1-3H3,(H,28,31)
• InChIKey: NWZRZMOINMTBFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hexyl-16,17-dimethoxy-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-16,17-dimethoxy-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: 164273421
• PubChem CID: 16407524

CALCULATED PROPERTIES

• Acid pKa: 15.083004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.464887
• LogD (pH = 7.4): 4.464887
• Log P: 4.464887
• Molar Refractivity: 129.5674 cm^3
• Polarizability: 53.224857 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds