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

• ChemBase ID: 189690
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: n1(c2c([C@@H]3C([C@@H]3C2)(C)C)c(n1)C)C(=O)c1cc2c(nccc2)cc1
• Canonical SMILES: Cc1nn(c2c1[C@H]1[C@@H](C2)C1(C)C)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H19N3O/c1-11-17-16(10-14-18(17)20(14,2)3)23(22-11)19(24)13-6-7-15-12(9-13)5-4-8-21-15/h4-9,14,18H,10H2,1-3H3/t14-,18-/m1/s1
• InChIKey: JJAIUFGYGBURLA-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245600
• PubChem CID: 904897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.754981
• LogD (pH = 7.4): 2.7648993
• Log P: 2.7650273
• Molar Refractivity: 92.8294 cm^3
• Polarizability: 36.429394 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds