methyl 6-oxo-6-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]hexanoate

• ChemBase ID: 190970
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=O)CCCCC(=O)OC)(C)C
• Canonical SMILES: COC(=O)CCCCC(=O)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C17H24N2O3/c1-10-15-12(9-11-16(15)17(11,2)3)19(18-10)13(20)7-5-6-8-14(21)22-4/h11,16H,5-9H2,1-4H3/t11-,16-/m1/s1
• InChIKey: IRGCQFZBTVVNSX-BDJLRTHQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246880
• PubChem CID: 1761849

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.61309
• LogD (pH = 7.4): 1.6130922
• Log P: 1.6130923
• Molar Refractivity: 83.102 cm^3
• Polarizability: 32.067093 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds