3-[[6-(4-hydroxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid

C21H25N3O4 — CID 86707344

IUPAC3-[[6-(4-hydroxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
SMILESCc1ccc(N2CCC(O)CC2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIInChI=1S/C21H25N3O4/c1-12-4-6-16(21(27)28)14(3)18(12)23-20(26)19-13(2)5-7-17(22-19)24-10-8-15(25)9-11-24/h4-7,15,25H,8-11H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyZDHQJPREGUPRSG-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.92
Rot. Bonds4

About 3-[[6-(4-hydroxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid

3-[[6-(4-hydroxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid (PubChem CID 86707344) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[[6-(4-hydroxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[[6-(4-hydroxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
PubChem CID86707344
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name3-[[6-(4-hydroxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
SMILESCc1ccc(N2CCC(O)CC2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIInChI=1S/C21H25N3O4/c1-12-4-6-16(21(27)28)14(3)18(12)23-20(26)19-13(2)5-7-17(22-19)24-10-8-15(25)9-11-24/h4-7,15,25H,8-11H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyZDHQJPREGUPRSG-UHFFFAOYSA-N
XLogP2.92
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-hydroxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
The IUPAC name of 3-[[6-(4-hydroxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid (CID 86707344) is 3-[[6-(4-hydroxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 3-[[6-(4-hydroxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
The canonical SMILES for 3-[[6-(4-hydroxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid is Cc1ccc(N2CCC(O)CC2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C.
What is the InChIKey of 3-[[6-(4-hydroxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
The InChIKey is ZDHQJPREGUPRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-12-4-6-16(21(27)28)14(3)18(12)23-20(26)19-13(2)5-7-17(22-19)24-10-8-15(25)9-11-24/h4-7,15,25H,8-11H2,1-3H3,(H,23,26)(H,27,28).
What are the key properties of 3-[[6-(4-hydroxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
3-[[6-(4-hydroxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid has a molecular weight of 383.45 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-hydroxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 86707344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).