2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethan-1-one

• ChemBase ID: 189669
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=O)Cc1cc(c(cc1)OC)OC)(C)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C20H24N2O3/c1-11-18-14(10-13-19(18)20(13,2)3)22(21-11)17(23)9-12-6-7-15(24-4)16(8-12)25-5/h6-8,13,19H,9-10H2,1-5H3/t13-,19-/m1/s1
• InChIKey: QWBYLMKBXFWXDW-BFUOFWGJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245579
• PubChem CID: 904896

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2721932
• LogD (pH = 7.4): 2.2721953
• Log P: 2.2721953
• Molar Refractivity: 95.8859 cm^3
• Polarizability: 36.70321 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds