(1S,9S)-11-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 188324
• Molecular Formular: C28H32N6O5S
• Molecular Mass: 564.65588
• Monoisotopic Mass: 564.21548915
• SMILES: c12c(n(nc2CCC)C)c(=O)[nH]c(n1)c1cc(S(=O)(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1c1[nH]c(=O)c2c(n1)c(CCC)nn2C)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H32N6O5S/c1-4-7-21-25-26(32(3)31-21)28(36)30-27(29-25)20-13-19(10-11-23(20)39-5-2)40(37,38)33-14-17-12-18(16-33)22-8-6-9-24(35)34(22)15-17/h6,8-11,13,17-18H,4-5,7,12,14-16H2,1-3H3,(H,29,30,36)
• InChIKey: STQIWWNMIGLZGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164244234
• PubChem CID: 1780947

CALCULATED PROPERTIES

• Acid pKa: 10.916954
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4174937
• LogD (pH = 7.4): 1.4173783
• Log P: 1.4174953
• Molar Refractivity: 166.0587 cm^3
• Polarizability: 57.09792 Å^3
• Polar Surface Area: 126.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds