N-(2H-1,3-benzodioxol-5-yl)-2-({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-nonaen-5-yl}oxy)propanamide

• ChemBase ID: 217029
• Molecular Formular: C30H23N3O7
• Molecular Mass: 537.51952
• Monoisotopic Mass: 537.15360009
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)Nc1cc2c(OCO2)cc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)Nc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C30H23N3O7/c1-15(29(34)32-16-4-8-22-24(12-16)39-14-38-22)40-17-5-7-21-20(13-17)18-10-11-31-26-19-6-9-23(36-2)28(37-3)25(19)30(35)33(21)27(18)26/h4-13,15H,14H2,1-3H3,(H,32,34)
• InChIKey: XJIACZZZGWNIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-({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-nonaen-5-yl}oxy)propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-({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-nonaen-5-yl}oxy)propanamide

Database IDs

• PubChem SID: 164272939
• PubChem CID: 16407169

CALCULATED PROPERTIES

• Acid pKa: 12.769535
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.7352552
• LogD (pH = 7.4): 3.7382555
• Log P: 3.7382958
• Molar Refractivity: 143.9746 cm^3
• Polarizability: 58.73833 Å^3
• Polar Surface Area: 110.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds