(1S,9R)-11-({5-hydroxy-6-[(4-methanesulfonylpiperazin-1-yl)methyl]-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: 227825
• Molecular Formular: C24H33N5O5S
• Molecular Mass: 503.61432
• Monoisotopic Mass: 503.22024018
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C24H33N5O5S/c1-25-19(15-27-12-17-10-18(14-27)20-4-3-5-23(31)29(20)13-17)11-22(30)24(32)21(25)16-26-6-8-28(9-7-26)35(2,33)34/h3-5,11,17-18,32H,6-10,12-16H2,1-2H3
• InChIKey: WLIWZNNCNYPKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-({5-hydroxy-6-[(4-methanesulfonylpiperazin-1-yl)methyl]-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-({5-hydroxy-6-[(4-methanesulfonylpiperazin-1-yl)methyl]-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: 164283735
• PubChem CID: 71754943

CALCULATED PROPERTIES

• Acid pKa: 11.217671
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -3.831979
• LogD (pH = 7.4): -2.015002
• Log P: -1.3801286
• Molar Refractivity: 139.2149 cm^3
• Polarizability: 51.782772 Å^3
• Polar Surface Area: 104.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds