(1S,9R)-11-[(6-{[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl}-5-hydroxy-1-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: 227067
• Molecular Formular: C31H39N5O3
• Molecular Mass: 529.67306
• Monoisotopic Mass: 529.30529013
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)N1CCN(CC1)Cc1n(C)c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc(=O)c1O
• InChI: InChI=1S/C31H39N5O3/c1-21-7-8-26(22(2)13-21)35-11-9-33(10-12-35)20-28-31(39)29(37)15-25(32(28)3)19-34-16-23-14-24(18-34)27-5-4-6-30(38)36(27)17-23/h4-8,13,15,23-24,39H,9-12,14,16-20H2,1-3H3
• InChIKey: KBBJCNQSFVYCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(6-{[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl}-5-hydroxy-1-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-[(6-{[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl}-5-hydroxy-1-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: 164282977
• PubChem CID: 71754205

CALCULATED PROPERTIES

• Acid pKa: 11.425389
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.46128914
• LogD (pH = 7.4): 2.1403599
• Log P: 2.8159013
• Molar Refractivity: 161.9236 cm^3
• Polarizability: 58.834915 Å^3
• Polar Surface Area: 70.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds