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

• ChemBase ID: 191532
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: n1(c2c([C@@H]3C([C@@H]3C2)(C)C)c(n1)C)C(=O)c1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C18H21N3O3/c1-9-14-12(8-11-15(14)18(11,2)3)21(20-9)17(22)10-6-7-13(23-4)19-16(10)24-5/h6-7,11,15H,8H2,1-5H3/t11-,15-/m1/s1
• InChIKey: JCILKLDQDBUHBG-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247442
• PubChem CID: 905844

CALCULATED PROPERTIES

• Log P: 2.2632728
• Molar Refractivity: 90.3046 cm^3
• Polarizability: 33.972595 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2632687
• LogD (pH = 7.4): 2.2632725

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds