16,17-dimethoxy-N-(2-methylpropyl)-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: 217278
• Molecular Formular: C25H23N3O4
• Molecular Mass: 429.46782
• Monoisotopic Mass: 429.16885623
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCC(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)NCC(C)C
• InChI: InChI=1S/C25H23N3O4/c1-13(2)12-26-24(29)17-11-16-14-7-5-6-8-18(14)28-22(16)21(27-17)15-9-10-19(31-3)23(32-4)20(15)25(28)30/h5-11,13H,12H2,1-4H3,(H,26,29)
• InChIKey: BHZWNZDUCBOINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-N-(2-methylpropyl)-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-(2-methylpropyl)-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: 164273188
• PubChem CID: 16407362

CALCULATED PROPERTIES

• Acid pKa: 15.079473
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4961538
• LogD (pH = 7.4): 3.496154
• Log P: 3.496154
• Molar Refractivity: 120.236 cm^3
• Polarizability: 49.533047 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds