8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane

C21H27N4O5S+ — CID 58414551

IUPAC8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
SMILESCc1c(Oc2ccc[n+](O)c2C)ncnc1OC1CC2CCC(C1)N2S(=O)(=O)C1CC1
InChIInChI=1S/C21H27N4O5S/c1-13-20(22-12-23-21(13)30-19-4-3-9-24(26)14(19)2)29-17-10-15-5-6-16(11-17)25(15)31(27,28)18-7-8-18/h3-4,9,12,15-18,26H,5-8,10-11H2,1-2H3/q+1
InChIKeyKWHQTEXFKRANIO-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.28
Rot. Bonds6

About 8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane

8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane (PubChem CID 58414551) has the molecular formula C21H27N4O5S+ and a molecular weight of 447.54 g/mol. Its IUPAC name is 8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
PubChem CID58414551
Molecular FormulaC21H27N4O5S+
Molecular Weight447.54 g/mol
Exact Mass447.17
IUPAC Name8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
SMILESCc1c(Oc2ccc[n+](O)c2C)ncnc1OC1CC2CCC(C1)N2S(=O)(=O)C1CC1
InChIInChI=1S/C21H27N4O5S/c1-13-20(22-12-23-21(13)30-19-4-3-9-24(26)14(19)2)29-17-10-15-5-6-16(11-17)25(15)31(27,28)18-7-8-18/h3-4,9,12,15-18,26H,5-8,10-11H2,1-2H3/q+1
InChIKeyKWHQTEXFKRANIO-UHFFFAOYSA-N
XLogP2.28
TPSA105.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane (CID 58414551) is 8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane is Cc1c(Oc2ccc[n+](O)c2C)ncnc1OC1CC2CCC(C1)N2S(=O)(=O)C1CC1.
What is the InChIKey of 8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The InChIKey is KWHQTEXFKRANIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N4O5S/c1-13-20(22-12-23-21(13)30-19-4-3-9-24(26)14(19)2)29-17-10-15-5-6-16(11-17)25(15)31(27,28)18-7-8-18/h3-4,9,12,15-18,26H,5-8,10-11H2,1-2H3/q+1.
What are the key properties of 8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane has a molecular weight of 447.54 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 58414551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).