19-oxo-N-propyl-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: 217162
• Molecular Formular: C22H17N3O2
• Molecular Mass: 355.38928
• Monoisotopic Mass: 355.1320768
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCC)cccc3
• Canonical SMILES: CCCNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C22H17N3O2/c1-2-11-23-21(26)17-12-16-13-7-5-6-10-18(13)25-20(16)19(24-17)14-8-3-4-9-15(14)22(25)27/h3-10,12H,2,11H2,1H3,(H,23,26)
• InChIKey: CEVQMHBFBWCHNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 19-oxo-N-propyl-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-propyl-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: 164273072
• PubChem CID: 8016558

CALCULATED PROPERTIES

• Acid pKa: 15.082627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4465237
• LogD (pH = 7.4): 3.4465237
• Log P: 3.4465237
• Molar Refractivity: 102.838 cm^3
• Polarizability: 42.724327 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds