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

• ChemBase ID: 189797
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: n1(c2c([C@@H]3C([C@@H]3C2)(C)C)c(n1)C)C(=O)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C)OC
• InChI: InChI=1S/C19H22N2O3/c1-10-15-12(9-11-17(15)19(11,2)3)21(20-10)18(22)16-13(23-4)7-6-8-14(16)24-5/h6-8,11,17H,9H2,1-5H3/t11-,17-/m1/s1
• InChIKey: QPBJHVRLKOGAKF-PIGZYNQJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245707
• PubChem CID: 904926

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.292028
• LogD (pH = 7.4): 2.29203
• Log P: 2.29203
• Molar Refractivity: 91.8345 cm^3
• Polarizability: 34.843014 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds