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

C22H27N3O4 — CID 86707359

IUPAC4-[[6-(4-methoxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
SMILESCOC1CCN(c2ccc(C)c(C(=O)Nc3c(C)cc(C(=O)O)cc3C)n2)CC1
InChIInChI=1S/C22H27N3O4/c1-13-5-6-18(25-9-7-17(29-4)8-10-25)23-20(13)21(26)24-19-14(2)11-16(22(27)28)12-15(19)3/h5-6,11-12,17H,7-10H2,1-4H3,(H,24,26)(H,27,28)
InChIKeyLQAIPPASZQPMMK-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.57
Rot. Bonds5

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

4-[[6-(4-methoxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid (PubChem CID 86707359) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[[6-(4-methoxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[[6-(4-methoxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
PubChem CID86707359
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-[[6-(4-methoxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
SMILESCOC1CCN(c2ccc(C)c(C(=O)Nc3c(C)cc(C(=O)O)cc3C)n2)CC1
InChIInChI=1S/C22H27N3O4/c1-13-5-6-18(25-9-7-17(29-4)8-10-25)23-20(13)21(26)24-19-14(2)11-16(22(27)28)12-15(19)3/h5-6,11-12,17H,7-10H2,1-4H3,(H,24,26)(H,27,28)
InChIKeyLQAIPPASZQPMMK-UHFFFAOYSA-N
XLogP3.57
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[6-[3-(Hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
CID 118191092
4-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoic acid
CID 67466335
4-[[6-(4-Hydroxy-1-piperidyl)-3-methyl-pyridine-2-carbonyl]amino]-3,5-dimethyl-benzoic acid
CID 72695136
3-[[6-(4-Hydroxy-1-piperidyl)-3-methyl-pyridine-2-carbonyl]amino]-2,4-dimethyl-benzoic acid
CID 86707344
4-[[6-[3-(Hydroxymethyl)-1-piperidyl]-3-methyl-pyridine-2-carbonyl]amino]-3,5-dimethyl-benzoic acid
CID 86707347
3-[[6-[3-(Hydroxymethyl)-1-piperidyl]-3-methyl-pyridine-2-carbonyl]amino]-2,4-dimethyl-benzoic acid
CID 86707350
4-[[6-(4-Hydroxy-4-methyl-1-piperidyl)-3-methyl-pyridine-2-carbonyl]amino]-3,5-dimethyl-benzoic acid
CID 86707352
3-[[6-(4-Hydroxy-4-methyl-1-piperidyl)-3-methyl-pyridine-2-carbonyl]amino]-2,4-dimethyl-benzoic acid
CID 86707355
4-[[6-[3-(Hydroxymethyl)pyrrolidin-1-yl]-3-methyl-pyridine-2-carbonyl]amino]-3,5-dimethyl-benzoic acid
CID 86707358
4-[[6-(4,4-Difluoro-1-piperidyl)-3-methyl-pyridine-2-carbonyl]amino]-3,5-dimethyl-benzoic acid
CID 86707361
4-[4-[(4,6-Dimethyl-2-pyridinyl)carbamothioyl]piperazin-1-yl]benzoic acid
CID 49852714
Methyl 4-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]benzoate
CID 4433660

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-methoxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[[6-(4-methoxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid (CID 86707359) is 4-[[6-(4-methoxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[[6-(4-methoxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[[6-(4-methoxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid is COC1CCN(c2ccc(C)c(C(=O)Nc3c(C)cc(C(=O)O)cc3C)n2)CC1.
What is the InChIKey of 4-[[6-(4-methoxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
The InChIKey is LQAIPPASZQPMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13-5-6-18(25-9-7-17(29-4)8-10-25)23-20(13)21(26)24-19-14(2)11-16(22(27)28)12-15(19)3/h5-6,11-12,17H,7-10H2,1-4H3,(H,24,26)(H,27,28).
What are the key properties of 4-[[6-(4-methoxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
4-[[6-(4-methoxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid has a molecular weight of 397.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-methoxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 86707359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).