(1S,9R)-11-[(5-hydroxy-6-{[4-(4-methoxybenzenesulfonyl)piperazin-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: 227780
• Molecular Formular: C30H37N5O6S
• Molecular Mass: 595.70968
• Monoisotopic Mass: 595.24645493
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(S(=O)(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1n(C)c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc(=O)c1O
• InChI: InChI=1S/C30H37N5O6S/c1-31-23(19-33-16-21-14-22(18-33)26-4-3-5-29(37)35(26)17-21)15-28(36)30(38)27(31)20-32-10-12-34(13-11-32)42(39,40)25-8-6-24(41-2)7-9-25/h3-9,15,21-22,38H,10-14,16-20H2,1-2H3
• InChIKey: UEDOHPILCAUWCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(5-hydroxy-6-{[4-(4-methoxybenzenesulfonyl)piperazin-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-(4-methoxybenzenesulfonyl)piperazin-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: 164283690
• PubChem CID: 71754900

CALCULATED PROPERTIES

• Acid pKa: 10.999833
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -1.8520886
• LogD (pH = 7.4): -0.057826247
• Log P: 0.5767262
• Molar Refractivity: 165.8271 cm^3
• Polarizability: 61.997406 Å^3
• Polar Surface Area: 113.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds