4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid

C20H19N3O6 — CID 119179810

IUPAC4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)ccn1
InChIInChI=1S/C20H19N3O6/c24-18(22-14-1-2-16-17(10-14)29-11-28-16)12-4-7-23(8-5-12)19(25)13-3-6-21-15(9-13)20(26)27/h1-3,6,9-10,12H,4-5,7-8,11H2,(H,22,24)(H,26,27)
InChIKeyTXHLAOFZGPXROG-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.00
Rot. Bonds4

About 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid

4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid (PubChem CID 119179810) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
PubChem CID119179810
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)ccn1
InChIInChI=1S/C20H19N3O6/c24-18(22-14-1-2-16-17(10-14)29-11-28-16)12-4-7-23(8-5-12)19(25)13-3-6-21-15(9-13)20(26)27/h1-3,6,9-10,12H,4-5,7-8,11H2,(H,22,24)(H,26,27)
InChIKeyTXHLAOFZGPXROG-UHFFFAOYSA-N
XLogP2.00
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide
CID 55731130
N-(1,3-benzodioxol-5-yl)-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxamide
CID 41410894
3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 146134401
N-(1,3-benzodioxol-5-yl)-1-(5-methyl-1-phenylpyrazole-3-carbonyl)piperidine-4-carboxamide
CID 55788858
N-(1,3-benzodioxol-5-yl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperidine-4-carboxamide
CID 50767369
N-(1,3-benzodioxol-5-yl)-1-[4-(morpholine-4-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
CID 53074777
N-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224462
N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 26456696
1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 42693314
N-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxybenzoyl)piperidine-4-carboxamide
CID 41410485
1-(1,3-benzodioxole-5-carbonyl)-N-(4-methyl-2-oxochromen-7-yl)piperidine-4-carboxamide
CID 46926488
N-(1,3-benzodioxol-5-yl)-1-(cubane-1-carbonyl)piperidine-4-carboxamide
CID 166433775

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid (CID 119179810) is 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid is O=C(O)c1cc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)ccn1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid?
The InChIKey is TXHLAOFZGPXROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c24-18(22-14-1-2-16-17(10-14)29-11-28-16)12-4-7-23(8-5-12)19(25)13-3-6-21-15(9-13)20(26)27/h1-3,6,9-10,12H,4-5,7-8,11H2,(H,22,24)(H,26,27).
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid?
4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid has a molecular weight of 397.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119179810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).