16,17-dimethoxy-N-(2-methoxyethyl)-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: 217335
• Molecular Formular: C24H21N3O5
• Molecular Mass: 431.44064
• Monoisotopic Mass: 431.14812079
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCOC)ccc(c3OC)OC
• Canonical SMILES: COCCNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccc(c(c1c3=O)OC)OC
• InChI: InChI=1S/C24H21N3O5/c1-30-11-10-25-23(28)16-12-15-13-6-4-5-7-17(13)27-21(15)20(26-16)14-8-9-18(31-2)22(32-3)19(14)24(27)29/h4-9,12H,10-11H2,1-3H3,(H,25,28)
• InChIKey: IYIDAVQFLUKADI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-N-(2-methoxyethyl)-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-methoxyethyl)-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: 164273245
• PubChem CID: 16407396

CALCULATED PROPERTIES

• Acid pKa: 15.051338
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2048752
• LogD (pH = 7.4): 2.2048752
• Log P: 2.2048752
• Molar Refractivity: 117.5353 cm^3
• Polarizability: 48.356606 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds