19-oxo-N-(3-phenylpropyl)-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: 217527
• Molecular Formular: C28H21N3O2
• Molecular Mass: 431.48524
• Monoisotopic Mass: 431.16337693
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCCc1ccccc1)cccc3
• Canonical SMILES: O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)NCCCc1ccccc1
• InChI: InChI=1S/C28H21N3O2/c32-27(29-16-8-11-18-9-2-1-3-10-18)23-17-22-19-12-6-7-15-24(19)31-26(22)25(30-23)20-13-4-5-14-21(20)28(31)33/h1-7,9-10,12-15,17H,8,11,16H2,(H,29,32)
• InChIKey: IQWQHZRDNQLDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 19-oxo-N-(3-phenylpropyl)-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: 19-oxo-N-(3-phenylpropyl)-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: 164273437
• PubChem CID: 16407536

CALCULATED PROPERTIES

• Acid pKa: 15.082331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.024896
• LogD (pH = 7.4): 5.024896
• Log P: 5.024896
• Molar Refractivity: 127.534 cm^3
• Polarizability: 52.367817 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds