2-methyl-6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyridine-3-carboxylic acid

C21H30N4O4 — CID 67134697

IUPAC2-methyl-6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyridine-3-carboxylic acid
SMILESCc1nc(OCCC(C)C2CCN(c3nc(C(C)C)no3)CC2)ccc1C(=O)O
InChIInChI=1S/C21H30N4O4/c1-13(2)19-23-21(29-24-19)25-10-7-16(8-11-25)14(3)9-12-28-18-6-5-17(20(26)27)15(4)22-18/h5-6,13-14,16H,7-12H2,1-4H3,(H,26,27)
InChIKeyJNBJJMTZOQYTHY-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.92
Rot. Bonds8

About 2-methyl-6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyridine-3-carboxylic acid

2-methyl-6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyridine-3-carboxylic acid (PubChem CID 67134697) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-methyl-6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyridine-3-carboxylic acid
PubChem CID67134697
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name2-methyl-6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyridine-3-carboxylic acid
SMILESCc1nc(OCCC(C)C2CCN(c3nc(C(C)C)no3)CC2)ccc1C(=O)O
InChIInChI=1S/C21H30N4O4/c1-13(2)19-23-21(29-24-19)25-10-7-16(8-11-25)14(3)9-12-28-18-6-5-17(20(26)27)15(4)22-18/h5-6,13-14,16H,7-12H2,1-4H3,(H,26,27)
InChIKeyJNBJJMTZOQYTHY-UHFFFAOYSA-N
XLogP3.92
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyridine-3-carboxylic acid?
The IUPAC name of 2-methyl-6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyridine-3-carboxylic acid (CID 67134697) is 2-methyl-6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 2-methyl-6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyridine-3-carboxylic acid is Cc1nc(OCCC(C)C2CCN(c3nc(C(C)C)no3)CC2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyridine-3-carboxylic acid?
The InChIKey is JNBJJMTZOQYTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-13(2)19-23-21(29-24-19)25-10-7-16(8-11-25)14(3)9-12-28-18-6-5-17(20(26)27)15(4)22-18/h5-6,13-14,16H,7-12H2,1-4H3,(H,26,27).
What are the key properties of 2-methyl-6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyridine-3-carboxylic acid?
2-methyl-6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyridine-3-carboxylic acid has a molecular weight of 402.50 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 67134697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).