4-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid

C22H27N3O4 — CID 86707352

IUPAC4-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
SMILESCc1ccc(N2CCC(C)(O)CC2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIInChI=1S/C22H27N3O4/c1-13-5-6-17(25-9-7-22(4,29)8-10-25)23-19(13)20(26)24-18-14(2)11-16(21(27)28)12-15(18)3/h5-6,11-12,29H,7-10H2,1-4H3,(H,24,26)(H,27,28)
InChIKeyRTDXITZEQPBLLI-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.31
Rot. Bonds4

About 4-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid

4-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid (PubChem CID 86707352) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
PubChem CID86707352
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
SMILESCc1ccc(N2CCC(C)(O)CC2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIInChI=1S/C22H27N3O4/c1-13-5-6-17(25-9-7-22(4,29)8-10-25)23-19(13)20(26)24-18-14(2)11-16(21(27)28)12-15(18)3/h5-6,11-12,29H,7-10H2,1-4H3,(H,24,26)(H,27,28)
InChIKeyRTDXITZEQPBLLI-UHFFFAOYSA-N
XLogP3.31
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid (CID 86707352) is 4-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid is Cc1ccc(N2CCC(C)(O)CC2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C.
What is the InChIKey of 4-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
The InChIKey is RTDXITZEQPBLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13-5-6-17(25-9-7-22(4,29)8-10-25)23-19(13)20(26)24-18-14(2)11-16(21(27)28)12-15(18)3/h5-6,11-12,29H,7-10H2,1-4H3,(H,24,26)(H,27,28).
What are the key properties of 4-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
4-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid has a molecular weight of 397.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 86707352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).