2-(3,4,5-trimethoxyphenyl)-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: 189986
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=O)Cc1cc(c(c(c1)OC)OC)OC)(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)CC(=O)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C21H26N2O4/c1-11-18-14(10-13-19(18)21(13,2)3)23(22-11)17(24)9-12-7-15(25-4)20(27-6)16(8-12)26-5/h7-8,13,19H,9-10H2,1-6H3/t13-,19-/m1/s1
• InChIKey: ZZICUUURZWIZKM-BFUOFWGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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: 164245896
• PubChem CID: 11874099

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.114522
• LogD (pH = 7.4): 2.1145241
• Log P: 2.1145241
• Molar Refractivity: 102.3491 cm^3
• Polarizability: 39.2348 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (3:1)
• Classification: Derivatives & analogs of Natural Compounds