12-methyl-4-(1-phenylethyl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene

• ChemBase ID: 184598
• Molecular Formular: C23H26N2
• Molecular Mass: 330.46594
• Monoisotopic Mass: 330.20959884
• SMILES: c12n3c4c(c1CCCC2N(C(c1ccccc1)C)CC3)cc(cc4)C
• Canonical SMILES: Cc1ccc2c(c1)c1CCCC3c1n2CCN3C(c1ccccc1)C
• InChI: InChI=1S/C23H26N2/c1-16-11-12-21-20(15-16)19-9-6-10-22-23(19)25(21)14-13-24(22)17(2)18-7-4-3-5-8-18/h3-5,7-8,11-12,15,17,22H,6,9-10,13-14H2,1-2H3
• InChIKey: GNVBGFAKJVJGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-4-(1-phenylethyl)-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: 12-methyl-4-(1-phenylethyl)-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: 164240508
• PubChem CID: 2847900

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7748344
• LogD (pH = 7.4): 5.348522
• Log P: 5.6288195
• Molar Refractivity: 104.7468 cm^3
• Polarizability: 41.67259 Å^3
• Polar Surface Area: 8.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds