4-benzyl-12-(cyclopent-1-en-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene

• ChemBase ID: 190084
• Molecular Formular: C26H28N2
• Molecular Mass: 368.51392
• Monoisotopic Mass: 368.22524891
• SMILES: n12c3c(c4c1ccc(c4)C1=CCCC1)CCCC3N(CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCn2c3C1CCCc3c1c2ccc(c1)C1=CCCC1
• InChI: InChI=1S/C26H28N2/c1-2-7-19(8-3-1)18-27-15-16-28-24-14-13-21(20-9-4-5-10-20)17-23(24)22-11-6-12-25(27)26(22)28/h1-3,7-9,13-14,17,25H,4-6,10-12,15-16,18H2
• InChIKey: VWWJKZASFNVJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-12-(cyclopent-1-en-1-yl)-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraene
• IUPAC Traditional name: 4-benzyl-12-(cyclopent-1-en-1-yl)-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraene

Database IDs

• PubChem SID: 164245994
• PubChem CID: 2876397

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5748806
• LogD (pH = 7.4): 5.9513984
• Log P: 6.1023974
• Molar Refractivity: 117.7274 cm^3
• Polarizability: 46.39698 Å^3
• Polar Surface Area: 8.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds