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

• ChemBase ID: 189603
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: n1(c2c([C@@H]3C([C@@H]3C2)(C)C)c(n1)C)C(=O)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(OC)c(OC)ccc1C(=O)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C20H24N2O4/c1-10-15-13(9-12-16(15)20(12,2)3)22(21-10)19(23)11-7-8-14(24-4)18(26-6)17(11)25-5/h7-8,12,16H,9H2,1-6H3/t12-,16-/m1/s1
• InChIKey: MSRANCJSMZKFCU-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245513
• PubChem CID: 1795562

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1343567
• LogD (pH = 7.4): 2.1343586
• Log P: 2.134359
• Molar Refractivity: 98.2977 cm^3
• Polarizability: 37.376263 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds