16,17-dimethoxy-19-oxo-N-pentyl-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: 217258
• Molecular Formular: C26H25N3O4
• Molecular Mass: 443.4944
• Monoisotopic Mass: 443.1845063
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCCCC)ccc(c3OC)OC
• Canonical SMILES: CCCCCNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccc(c(c1c3=O)OC)OC
• InChI: InChI=1S/C26H25N3O4/c1-4-5-8-13-27-25(30)18-14-17-15-9-6-7-10-19(15)29-23(17)22(28-18)16-11-12-20(32-2)24(33-3)21(16)26(29)31/h6-7,9-12,14H,4-5,8,13H2,1-3H3,(H,27,30)
• InChIKey: YKROYRDIUNZPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-19-oxo-N-pentyl-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: 16,17-dimethoxy-19-oxo-N-pentyl-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: 164273168
• PubChem CID: 16407345

CALCULATED PROPERTIES

• Acid pKa: 15.083004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0203185
• LogD (pH = 7.4): 4.0203185
• Log P: 4.0203185
• Molar Refractivity: 124.9664 cm^3
• Polarizability: 51.378914 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds