3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C17H20N4O4 — CID 168882371

IUPAC3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C1CCN(c2ccc(N3CC4CCC(C3)C4C(=O)O)nc2)C(=O)N1
InChIInChI=1S/C17H20N4O4/c22-14-5-6-21(17(25)19-14)12-3-4-13(18-7-12)20-8-10-1-2-11(9-20)15(10)16(23)24/h3-4,7,10-11,15H,1-2,5-6,8-9H2,(H,23,24)(H,19,22,25)
InChIKeyLLFKBHMUSLPWIC-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.07
Rot. Bonds3

About 3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 168882371) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID168882371
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C1CCN(c2ccc(N3CC4CCC(C3)C4C(=O)O)nc2)C(=O)N1
InChIInChI=1S/C17H20N4O4/c22-14-5-6-21(17(25)19-14)12-3-4-13(18-7-12)20-8-10-1-2-11(9-20)15(10)16(23)24/h3-4,7,10-11,15H,1-2,5-6,8-9H2,(H,23,24)(H,19,22,25)
InChIKeyLLFKBHMUSLPWIC-UHFFFAOYSA-N
XLogP1.07
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 168882371) is 3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C1CCN(c2ccc(N3CC4CCC(C3)C4C(=O)O)nc2)C(=O)N1.
What is the InChIKey of 3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is LLFKBHMUSLPWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c22-14-5-6-21(17(25)19-14)12-3-4-13(18-7-12)20-8-10-1-2-11(9-20)15(10)16(23)24/h3-4,7,10-11,15H,1-2,5-6,8-9H2,(H,23,24)(H,19,22,25).
What are the key properties of 3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 168882371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).