2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate

C20H30N6O2 — CID 118499830

IUPAC2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate
SMILESCCCC(C(=O)[O-])[C@H](Cc1ccc(C2CC[N+](C)(C)CC2)nc1)c1nn[nH]n1
InChIInChI=1S/C20H30N6O2/c1-4-5-16(20(27)28)17(19-22-24-25-23-19)12-14-6-7-18(21-13-14)15-8-10-26(2,3)11-9-15/h6-7,13,15-17H,4-5,8-12H2,1-3H3,(H-,22,23,24,25,27,28)/t16?,17-/m0/s1
InChIKeyZYXJGRYKHJMCPK-DJNXLDHESA-N
MW386.50 g/mol
LogP1.04
Rot. Bonds8

About 2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate

2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate (PubChem CID 118499830) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate.

Molecular Properties

Compound Name2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate
PubChem CID118499830
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate
SMILESCCCC(C(=O)[O-])[C@H](Cc1ccc(C2CC[N+](C)(C)CC2)nc1)c1nn[nH]n1
InChIInChI=1S/C20H30N6O2/c1-4-5-16(20(27)28)17(19-22-24-25-23-19)12-14-6-7-18(21-13-14)15-8-10-26(2,3)11-9-15/h6-7,13,15-17H,4-5,8-12H2,1-3H3,(H-,22,23,24,25,27,28)/t16?,17-/m0/s1
InChIKeyZYXJGRYKHJMCPK-DJNXLDHESA-N
XLogP1.04
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1S)-2-(6-aminopyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
CID 118499826
2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
CID 118499931
(2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate
CID 118499937
(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate
CID 118499939
3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-ylpyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate
CID 118499983
(2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate
CID 118499986
(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506188
5-[6-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
CID 123491883
2-[2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123737870
(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid
CID 129264897
3-[3-[(5-Methyltetrazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-yl]propanoic acid
CID 154027340
(2S)-2-[(1S)-2-(5-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 171928354

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate?
The IUPAC name of 2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate (CID 118499830) is 2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate.
What is the SMILES notation for 2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate?
The canonical SMILES for 2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate is CCCC(C(=O)[O-])[C@H](Cc1ccc(C2CC[N+](C)(C)CC2)nc1)c1nn[nH]n1.
What is the InChIKey of 2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate?
The InChIKey is ZYXJGRYKHJMCPK-DJNXLDHESA-N. The full InChI is InChI=1S/C20H30N6O2/c1-4-5-16(20(27)28)17(19-22-24-25-23-19)12-14-6-7-18(21-13-14)15-8-10-26(2,3)11-9-15/h6-7,13,15-17H,4-5,8-12H2,1-3H3,(H-,22,23,24,25,27,28)/t16?,17-/m0/s1.
What are the key properties of 2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate?
2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate has a molecular weight of 386.50 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate is sourced from PubChem (CID 118499830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).