15-(4-bromophenyl)-4-pentyl-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),11-tetraene-7-carboxylic acid

• ChemBase ID: 187813
• Molecular Formular: C27H30BrNO2
• Molecular Mass: 480.4366
• Monoisotopic Mass: 479.14599121
• SMILES: N12c3c(C4C(C1c1ccc(cc1)Br)CC=C4)cc(cc3C(CC2)CCCCC)C(=O)O
• Canonical SMILES: CCCCCC1CCN2c3c1cc(cc3C1C(C2c2ccc(cc2)Br)CC=C1)C(=O)O
• InChI: InChI=1S/C27H30BrNO2/c1-2-3-4-6-17-13-14-29-25(18-9-11-20(28)12-10-18)22-8-5-7-21(22)24-16-19(27(30)31)15-23(17)26(24)29/h5,7,9-12,15-17,21-22,25H,2-4,6,8,13-14H2,1H3,(H,30,31)
• InChIKey: SATVLVYEJAZVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-(4-bromophenyl)-4-pentyl-1-azatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^4]hexadeca-5,7,9(16),11-tetraene-7-carboxylic acid
• IUPAC Traditional name: 15-(4-bromophenyl)-4-pentyl-1-azatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^4]hexadeca-5,7,9(16),11-tetraene-7-carboxylic acid

Database IDs

• PubChem SID: 164243723
• PubChem CID: 2854010

CALCULATED PROPERTIES

• Acid pKa: 4.6543736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.693537
• LogD (pH = 7.4): 4.916037
• Log P: 7.5969863
• Molar Refractivity: 131.3578 cm^3
• Polarizability: 49.32403 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds