(1S,9R)-11-({5-hydroxy-1-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxo-1,4-dihydropyridin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 227706
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1n(C)c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc(=O)c1O
• InChI: InChI=1S/C25H34N4O3/c1-17-6-8-27(9-7-17)16-22-25(32)23(30)11-20(26(22)2)15-28-12-18-10-19(14-28)21-4-3-5-24(31)29(21)13-18/h3-5,11,17-19,32H,6-10,12-16H2,1-2H3
• InChIKey: RRJHGBUWGMKKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-({5-hydroxy-1-methyl-6-[(4-methylpiperidin-1-yl)methyl]-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-({5-hydroxy-1-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxopyridin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164283616
• PubChem CID: 71754829

CALCULATED PROPERTIES

• Acid pKa: 11.5800085
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1290824
• LogD (pH = 7.4): 0.18474726
• Log P: 1.1882039
• Molar Refractivity: 131.9832 cm^3
• Polarizability: 48.255527 Å^3
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds