(1S,9R)-11-[(3-hydroxy-1,6-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 226849
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(n(c(cc(=O)c1O)C)C)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Cc1cc(=O)c(c(n1C)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C19H23N3O3/c1-12-6-17(23)19(25)16(20(12)2)11-21-8-13-7-14(10-21)15-4-3-5-18(24)22(15)9-13/h3-6,13-14,25H,7-11H2,1-2H3
• InChIKey: VVBYSEHYHBKYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(3-hydroxy-1,6-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[(3-hydroxy-1,6-dimethyl-4-oxopyridin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164282759
• PubChem CID: 71753997

CALCULATED PROPERTIES

• Acid pKa: 11.4382515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8602592
• LogD (pH = 7.4): -0.13640286
• Log P: 0.3889821
• Molar Refractivity: 102.0221 cm^3
• Polarizability: 36.415318 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds