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

C22H27N3O4 — CID 86707355

IUPAC3-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
SMILESCc1ccc(N2CCC(C)(O)CC2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIInChI=1S/C22H27N3O4/c1-13-5-7-16(21(27)28)15(3)18(13)24-20(26)19-14(2)6-8-17(23-19)25-11-9-22(4,29)10-12-25/h5-8,29H,9-12H2,1-4H3,(H,24,26)(H,27,28)
InChIKeyDMKYRXNSYOVNLS-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.31
Rot. Bonds4

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

3-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid (PubChem CID 86707355) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
PubChem CID86707355
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name3-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
SMILESCc1ccc(N2CCC(C)(O)CC2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIInChI=1S/C22H27N3O4/c1-13-5-7-16(21(27)28)15(3)18(13)24-20(26)19-14(2)6-8-17(23-19)25-11-9-22(4,29)10-12-25/h5-8,29H,9-12H2,1-4H3,(H,24,26)(H,27,28)
InChIKeyDMKYRXNSYOVNLS-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
The IUPAC name of 3-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid (CID 86707355) is 3-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 3-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
The canonical SMILES for 3-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid is Cc1ccc(N2CCC(C)(O)CC2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C.
What is the InChIKey of 3-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
The InChIKey is DMKYRXNSYOVNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13-5-7-16(21(27)28)15(3)18(13)24-20(26)19-14(2)6-8-17(23-19)25-11-9-22(4,29)10-12-25/h5-8,29H,9-12H2,1-4H3,(H,24,26)(H,27,28).
What are the key properties of 3-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
3-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-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 3-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 86707355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).