3-{12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl}propanenitrile

• ChemBase ID: 183713
• Molecular Formular: C18H21N3
• Molecular Mass: 279.37944
• Monoisotopic Mass: 279.17354769
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3N(CC2)CCC#N
• Canonical SMILES: N#CCCN1CCn2c3C1CCCc3c1c2ccc(c1)C
• InChI: InChI=1S/C18H21N3/c1-13-6-7-16-15(12-13)14-4-2-5-17-18(14)21(16)11-10-20(17)9-3-8-19/h6-7,12,17H,2-5,9-11H2,1H3
• InChIKey: HWJBOELNKXRKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}propanenitrile
• IUPAC Traditional name: 3-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}propanenitrile

Database IDs

• PubChem SID: 164239623
• PubChem CID: 535508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.154246
• LogD (pH = 7.4): 3.2591996
• Log P: 3.260716
• Molar Refractivity: 85.4787 cm^3
• Polarizability: 33.66738 Å^3
• Polar Surface Area: 31.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds