16,17-dimethoxy-N-(3-methylbutyl)-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: 217274
• Molecular Formular: C26H25N3O4
• Molecular Mass: 443.4944
• Monoisotopic Mass: 443.1845063
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCC(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)NCCC(C)C
• InChI: InChI=1S/C26H25N3O4/c1-14(2)11-12-27-25(30)18-13-17-15-7-5-6-8-19(15)29-23(17)22(28-18)16-9-10-20(32-3)24(33-4)21(16)26(29)31/h5-10,13-14H,11-12H2,1-4H3,(H,27,30)
• InChIKey: GWYGOEZEYYMEHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-N-(3-methylbutyl)-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: 16,17-dimethoxy-N-(3-methylbutyl)-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: 164273184
• PubChem CID: 16407359

CALCULATED PROPERTIES

• Acid pKa: 15.082868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.862769
• LogD (pH = 7.4): 3.862769
• Log P: 3.862769
• Molar Refractivity: 124.914 cm^3
• Polarizability: 51.378914 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds