14-ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-12-one

• ChemBase ID: 126684
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: C1c2c3ccccc3[nH]c2C(=O)C2CCN1C/C/2=C\C
• Canonical SMILES: C/C=C/1\CN2CCC1C(=O)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C17H18N2O/c1-2-11-9-19-8-7-12(11)17(20)16-14(10-19)13-5-3-4-6-15(13)18-16/h2-6,12,18H,7-10H2,1H3
• InChIKey: DBGBUYFOJXOYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-ethylidene-1,10-diazatetracyclo[11.2.2.0^3,^1^1.0^4,^9]heptadeca-3(11),4,6,8-tetraen-12-one
• IUPAC Traditional name: 14-ethylidene-1,10-diazatetracyclo[11.2.2.0^3,^1^1.0^4,^9]heptadeca-3(11),4,6,8-tetraen-12-one
• Synonyms: Conolidine

Database IDs

• CAS Number: 100414-81-1
• PubChem SID: 162221014
• PubChem CID: 71308180; 51051652
• Chemspider ID: 26000837
• Wikipedia Title: Conolidine

CALCULATED PROPERTIES

• Acid pKa: 12.102725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0132439
• LogD (pH = 7.4): 2.1846142
• Log P: 2.2694254
• Molar Refractivity: 81.5513 cm^3
• Polarizability: 32.045147 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true