5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid

C21H24N4O4 — CID 122122353

IUPAC5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCc2cccc(NC(=O)c3ccccn3)c2)C1
InChIInChI=1S/C21H24N4O4/c1-14-9-16(20(27)28)13-25(12-14)21(29)23-11-15-5-4-6-17(10-15)24-19(26)18-7-2-3-8-22-18/h2-8,10,14,16H,9,11-13H2,1H3,(H,23,29)(H,24,26)(H,27,28)
InChIKeyVMLGSOXFVCVKLM-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.59
Rot. Bonds5

About 5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122122353) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122122353
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCc2cccc(NC(=O)c3ccccn3)c2)C1
InChIInChI=1S/C21H24N4O4/c1-14-9-16(20(27)28)13-25(12-14)21(29)23-11-15-5-4-6-17(10-15)24-19(26)18-7-2-3-8-22-18/h2-8,10,14,16H,9,11-13H2,1H3,(H,23,29)(H,24,26)(H,27,28)
InChIKeyVMLGSOXFVCVKLM-UHFFFAOYSA-N
XLogP2.59
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102694
1-[[3-(ethylcarbamoyl)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122290
1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122618
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
N-[(3-acetamidophenyl)methyl]pyridine-2-carboxamide
CID 46477958
5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122480
5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122101982
5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122190
5-methyl-1-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123107
1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102453
N-[[3-(pyridine-2-carbonylamino)phenyl]methyl]thiadiazole-4-carboxamide
CID 166190967
5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123831

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid (CID 122122353) is 5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NCc2cccc(NC(=O)c3ccccn3)c2)C1.
What is the InChIKey of 5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is VMLGSOXFVCVKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-14-9-16(20(27)28)13-25(12-14)21(29)23-11-15-5-4-6-17(10-15)24-19(26)18-7-2-3-8-22-18/h2-8,10,14,16H,9,11-13H2,1H3,(H,23,29)(H,24,26)(H,27,28).
What are the key properties of 5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122122353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).