2-[[2-hydroxy-3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid

C17H18N4O6 — CID 135416393

IUPAC2-[[2-hydroxy-3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(NC(=O)C(O)Cc2nc(-c3ccc(O)cn3)no2)CCCC1
InChIInChI=1S/C17H18N4O6/c22-9-5-6-12(18-8-9)15-20-14(27-21-15)7-13(23)16(24)19-11-4-2-1-3-10(11)17(25)26/h5-6,8,13,22-23H,1-4,7H2,(H,19,24)(H,25,26)
InChIKeyCZFNZXDSUAWMJO-UHFFFAOYSA-N
MW374.35 g/mol
LogP0.77
Rot. Bonds6

About 2-[[2-hydroxy-3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid

2-[[2-hydroxy-3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid (PubChem CID 135416393) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid
PubChem CID135416393
Molecular FormulaC17H18N4O6
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name2-[[2-hydroxy-3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(NC(=O)C(O)Cc2nc(-c3ccc(O)cn3)no2)CCCC1
InChIInChI=1S/C17H18N4O6/c22-9-5-6-12(18-8-9)15-20-14(27-21-15)7-13(23)16(24)19-11-4-2-1-3-10(11)17(25)26/h5-6,8,13,22-23H,1-4,7H2,(H,19,24)(H,25,26)
InChIKeyCZFNZXDSUAWMJO-UHFFFAOYSA-N
XLogP0.77
TPSA158.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[2-hydroxy-3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid (CID 135416393) is 2-[[2-hydroxy-3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-hydroxy-3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[2-hydroxy-3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid is O=C(O)C1=C(NC(=O)C(O)Cc2nc(-c3ccc(O)cn3)no2)CCCC1.
What is the InChIKey of 2-[[2-hydroxy-3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid?
The InChIKey is CZFNZXDSUAWMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6/c22-9-5-6-12(18-8-9)15-20-14(27-21-15)7-13(23)16(24)19-11-4-2-1-3-10(11)17(25)26/h5-6,8,13,22-23H,1-4,7H2,(H,19,24)(H,25,26).
What are the key properties of 2-[[2-hydroxy-3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid?
2-[[2-hydroxy-3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid has a molecular weight of 374.35 g/mol, XLogP of 0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 135416393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).