3-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C17H25N5O4S — CID 68625514

IUPAC3-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2ccc(N3CC4CCC(C3)N4C(=O)O)nc2)CC1
InChIInChI=1S/C17H25N5O4S/c1-27(25,26)21-8-6-19(7-9-21)13-4-5-16(18-10-13)20-11-14-2-3-15(12-20)22(14)17(23)24/h4-5,10,14-15H,2-3,6-9,11-12H2,1H3,(H,23,24)
InChIKeyCNWQYQGAUFYTEU-UHFFFAOYSA-N
MW395.49 g/mol
LogP0.49
Rot. Bonds3

About 3-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 68625514) has the molecular formula C17H25N5O4S and a molecular weight of 395.49 g/mol. Its IUPAC name is 3-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID68625514
Molecular FormulaC17H25N5O4S
Molecular Weight395.49 g/mol
Exact Mass395.16
IUPAC Name3-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2ccc(N3CC4CCC(C3)N4C(=O)O)nc2)CC1
InChIInChI=1S/C17H25N5O4S/c1-27(25,26)21-8-6-19(7-9-21)13-4-5-16(18-10-13)20-11-14-2-3-15(12-20)22(14)17(23)24/h4-5,10,14-15H,2-3,6-9,11-12H2,1H3,(H,23,24)
InChIKeyCNWQYQGAUFYTEU-UHFFFAOYSA-N
XLogP0.49
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 68625514) is 3-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CS(=O)(=O)N1CCN(c2ccc(N3CC4CCC(C3)N4C(=O)O)nc2)CC1.
What is the InChIKey of 3-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is CNWQYQGAUFYTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4S/c1-27(25,26)21-8-6-19(7-9-21)13-4-5-16(18-10-13)20-11-14-2-3-15(12-20)22(14)17(23)24/h4-5,10,14-15H,2-3,6-9,11-12H2,1H3,(H,23,24).
What are the key properties of 3-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 395.49 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 68625514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).