N-butyl-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: 217106
• Molecular Formular: C25H23N3O4
• Molecular Mass: 429.46782
• Monoisotopic Mass: 429.16885623
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCCC)ccc(c3OC)OC
• Canonical SMILES: CCCCNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccc(c(c1c3=O)OC)OC
• InChI: InChI=1S/C25H23N3O4/c1-4-5-12-26-24(29)17-13-16-14-8-6-7-9-18(14)28-22(16)21(27-17)15-10-11-19(31-2)23(32-3)20(15)25(28)30/h6-11,13H,4-5,12H2,1-3H3,(H,26,29)
• InChIKey: NFWKCNQMZDBYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-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-butyl-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: 164273016
• PubChem CID: 16407233

CALCULATED PROPERTIES

• Acid pKa: 15.083006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5757496
• LogD (pH = 7.4): 3.5757499
• Log P: 3.5757499
• Molar Refractivity: 120.3654 cm^3
• Polarizability: 49.533047 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