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

• ChemBase ID: 192554
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=O)/C=C/c1c(cc(cc1)OC)OC)(C)C
• Canonical SMILES: COc1cc(OC)ccc1/C=C/C(=O)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C21H24N2O3/c1-12-19-16(11-15-20(19)21(15,2)3)23(22-12)18(24)9-7-13-6-8-14(25-4)10-17(13)26-5/h6-10,15,20H,11H2,1-5H3/b9-7+/t15-,20-/m1/s1
• InChIKey: HDECDSQRXVXTEG-APNNGBSVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248464
• PubChem CID: 11874462

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7972856
• LogD (pH = 7.4): 2.7972875
• Log P: 2.7972875
• Molar Refractivity: 101.5802 cm^3
• Polarizability: 38.373077 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds