N-(2H-1,3-benzodioxol-5-yl)-2-({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)acetamide

• ChemBase ID: 216887
• Molecular Formular: C27H17N3O5
• Molecular Mass: 463.44098
• Monoisotopic Mass: 463.11682066
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1cc2c(OCO2)cc1)ccn4)cccc3
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C27H17N3O5/c31-24(29-15-5-8-22-23(11-15)35-14-34-22)13-33-16-6-7-21-20(12-16)18-9-10-28-25-17-3-1-2-4-19(17)27(32)30(21)26(18)25/h1-12H,13-14H2,(H,29,31)
• InChIKey: NCFRCWULVZYMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-({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)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-({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)acetamide

Database IDs

• PubChem SID: 164272797
• PubChem CID: 16407060

CALCULATED PROPERTIES

• Acid pKa: 12.583848
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4820187
• LogD (pH = 7.4): 3.4848351
• Log P: 3.484874
• Molar Refractivity: 126.5543 cm^3
• Polarizability: 51.880474 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds