(1S,9R)-11-[(6-{[4-(3-chlorophenyl)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: 227311
• Molecular Formular: C29H34ClN5O3
• Molecular Mass: 536.06496
• Monoisotopic Mass: 535.23501765
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1n(C)c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc(=O)c1O
• InChI: InChI=1S/C29H34ClN5O3/c1-31-24(18-33-15-20-12-21(17-33)25-6-3-7-28(37)35(25)16-20)14-27(36)29(38)26(31)19-32-8-10-34(11-9-32)23-5-2-4-22(30)13-23/h2-7,13-14,20-21,38H,8-12,15-19H2,1H3
• InChIKey: NIVKNYONXLJQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(6-{[4-(3-chlorophenyl)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-(3-chlorophenyl)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: 164283221
• PubChem CID: 71754440

CALCULATED PROPERTIES

• Acid pKa: 11.396361
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.7880533
• LogD (pH = 7.4): 1.7267162
• Log P: 2.3931031
• Molar Refractivity: 156.646 cm^3
• Polarizability: 57.17864 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