2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C20H31N6O2+ — CID 123968755

IUPAC2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(Cc1ccc(C2CCC[N+](C)(C)C2)nc1)c1nn[nH]n1
InChIInChI=1S/C20H30N6O2/c1-4-6-16(20(27)28)17(19-22-24-25-23-19)11-14-8-9-18(21-12-14)15-7-5-10-26(2,3)13-15/h8-9,12,15-17H,4-7,10-11,13H2,1-3H3,(H-,22,23,24,25,27,28)/p+1
InChIKeyVYZYJFGELNISTD-UHFFFAOYSA-O
MW387.51 g/mol
LogP2.38
Rot. Bonds8

About 2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 123968755) has the molecular formula C20H31N6O2+ and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID123968755
Molecular FormulaC20H31N6O2+
Molecular Weight387.51 g/mol
Exact Mass387.25
IUPAC Name2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(Cc1ccc(C2CCC[N+](C)(C)C2)nc1)c1nn[nH]n1
InChIInChI=1S/C20H30N6O2/c1-4-6-16(20(27)28)17(19-22-24-25-23-19)11-14-8-9-18(21-12-14)15-7-5-10-26(2,3)13-15/h8-9,12,15-17H,4-7,10-11,13H2,1-3H3,(H-,22,23,24,25,27,28)/p+1
InChIKeyVYZYJFGELNISTD-UHFFFAOYSA-O
XLogP2.38
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499829
2-[2-[6-(1-methanimidoylpiperidin-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123908853
4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
CID 123953729
(2S)-2-[2-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129264649
(2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499854
(2S)-2-[(1S)-2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506240
(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499850
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
2-[2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123620350
2-[(1S)-1-(2H-tetrazol-5-yl)-2-[6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]ethyl]pentanoic acid
CID 129240176
2-[(1S)-2-(6-oxo-1H-pyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499847
3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
CID 118499984

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of 2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 123968755) is 2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for 2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for 2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCCC(C(=O)O)C(Cc1ccc(C2CCC[N+](C)(C)C2)nc1)c1nn[nH]n1.
What is the InChIKey of 2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is VYZYJFGELNISTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30N6O2/c1-4-6-16(20(27)28)17(19-22-24-25-23-19)11-14-8-9-18(21-12-14)15-7-5-10-26(2,3)13-15/h8-9,12,15-17H,4-7,10-11,13H2,1-3H3,(H-,22,23,24,25,27,28)/p+1.
What are the key properties of 2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 387.51 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 123968755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).