6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C19H28N3O8+ — CID 171115050

IUPAC6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)CCC[N+]1(C2OC(C(=O)O)C(O)C(O)C2O)CCN(c2ccccn2)CC1
InChIInChI=1S/C19H27N3O8/c23-13(24)5-3-9-22(10-7-21(8-11-22)12-4-1-2-6-20-12)18-16(27)14(25)15(26)17(30-18)19(28)29/h1-2,4,6,14-18,25-27H,3,5,7-11H2,(H-,23,24,28,29)/p+1
InChIKeyZUDFDHOBQRPREA-UHFFFAOYSA-O
MW426.45 g/mol
LogP-1.52
Rot. Bonds7

About 6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171115050) has the molecular formula C19H28N3O8+ and a molecular weight of 426.45 g/mol. Its IUPAC name is 6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID171115050
Molecular FormulaC19H28N3O8+
Molecular Weight426.45 g/mol
Exact Mass426.19
IUPAC Name6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)CCC[N+]1(C2OC(C(=O)O)C(O)C(O)C2O)CCN(c2ccccn2)CC1
InChIInChI=1S/C19H27N3O8/c23-13(24)5-3-9-22(10-7-21(8-11-22)12-4-1-2-6-20-12)18-16(27)14(25)15(26)17(30-18)19(28)29/h1-2,4,6,14-18,25-27H,3,5,7-11H2,(H-,23,24,28,29)/p+1
InChIKeyZUDFDHOBQRPREA-UHFFFAOYSA-O
XLogP-1.52
TPSA160.65 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 5-1.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid
CID 171115049
2-(1-pyridin-2-ylpyrrolidin-3-yl)acetic acid
CID 66880578
4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 68740274
(2E)-2-benzylidene-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 110298772
N-cyclohexyl-N-methyl-2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 108503873
4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257
1-(4-acetylpiperazin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108508501
1-(1-pyridin-2-ylpiperidin-4-yl)ethanone
CID 63845661
(1S,2R,3S,4R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51400612
1-morpholin-4-yl-2-(1-pyridin-2-ylpiperidin-4-yl)ethanone
CID 175648113
(E)-3-[5-(4-pyridin-2-ylpiperazin-1-yl)furan-2-yl]prop-2-enoic acid
CID 39147407
(1S,2R,3S,4S)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98267170

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171115050) is 6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)CCC[N+]1(C2OC(C(=O)O)C(O)C(O)C2O)CCN(c2ccccn2)CC1.
What is the InChIKey of 6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is ZUDFDHOBQRPREA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3O8/c23-13(24)5-3-9-22(10-7-21(8-11-22)12-4-1-2-6-20-12)18-16(27)14(25)15(26)17(30-18)19(28)29/h1-2,4,6,14-18,25-27H,3,5,7-11H2,(H-,23,24,28,29)/p+1.
What are the key properties of 6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 426.45 g/mol, XLogP of -1.52, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171115050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).