(2S,4R)-3,3,9-trimethyl-7-(quinolin-8-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

• ChemBase ID: 189604
• Molecular Formular: C19H19N3
• Molecular Mass: 289.37426
• Monoisotopic Mass: 289.15789762
• SMILES: n1(c2c([C@@H]3C([C@@H]3C2)(C)C)c(n1)C)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nn(c2c1[C@H]1[C@@H](C2)C1(C)C)c1cccc2c1nccc2
• InChI: InChI=1S/C19H19N3/c1-11-16-15(10-13-17(16)19(13,2)3)22(21-11)14-8-4-6-12-7-5-9-20-18(12)14/h4-9,13,17H,10H2,1-3H3/t13-,17-/m1/s1
• InChIKey: ZPQTZDKQKILKAV-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-3,3,9-trimethyl-7-(quinolin-8-yl)-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene
• IUPAC Traditional name: (2S,4R)-3,3,9-trimethyl-7-(quinolin-8-yl)-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene

Database IDs

• PubChem SID: 164245514
• PubChem CID: 904882

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3692198
• LogD (pH = 7.4): 3.3726344
• Log P: 3.3726783
• Molar Refractivity: 87.5629 cm^3
• Polarizability: 35.304367 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds