16,17-dimethoxy-19-oxo-N-(propan-2-yl)-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: 217475
• Molecular Formular: C24H21N3O4
• Molecular Mass: 415.44124
• Monoisotopic Mass: 415.15320617
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NC(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)NC(C)C
• InChI: InChI=1S/C24H21N3O4/c1-12(2)25-23(28)16-11-15-13-7-5-6-8-17(13)27-21(15)20(26-16)14-9-10-18(30-3)22(31-4)19(14)24(27)29/h5-12H,1-4H3,(H,25,28)
• InChIKey: VISGIDBAEITLFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-19-oxo-N-(propan-2-yl)-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-isopropyl-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: 164273385
• PubChem CID: 8016783

CALCULATED PROPERTIES

• Acid pKa: 15.181419
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0252337
• LogD (pH = 7.4): 3.0252337
• Log P: 3.0252337
• Molar Refractivity: 115.6592 cm^3
• Polarizability: 47.68726 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds