5-[3-(dimethylamino)-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propoxy]-5-oxopentanoic acid

C17H26N2O6 — CID 71361112

IUPAC5-[3-(dimethylamino)-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propoxy]-5-oxopentanoic acid
SMILESCc1ncc(C(CCN(C)C)OC(=O)CCCC(=O)O)c(CO)c1O
InChIInChI=1S/C17H26N2O6/c1-11-17(24)13(10-20)12(9-18-11)14(7-8-19(2)3)25-16(23)6-4-5-15(21)22/h9,14,20,24H,4-8,10H2,1-3H3,(H,21,22)
InChIKeyGZXQESNSHFYYGJ-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.38
Rot. Bonds10

About 5-[3-(dimethylamino)-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propoxy]-5-oxopentanoic acid

5-[3-(dimethylamino)-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propoxy]-5-oxopentanoic acid (PubChem CID 71361112) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is 5-[3-(dimethylamino)-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(dimethylamino)-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propoxy]-5-oxopentanoic acid
PubChem CID71361112
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Name5-[3-(dimethylamino)-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propoxy]-5-oxopentanoic acid
SMILESCc1ncc(C(CCN(C)C)OC(=O)CCCC(=O)O)c(CO)c1O
InChIInChI=1S/C17H26N2O6/c1-11-17(24)13(10-20)12(9-18-11)14(7-8-19(2)3)25-16(23)6-4-5-15(21)22/h9,14,20,24H,4-8,10H2,1-3H3,(H,21,22)
InChIKeyGZXQESNSHFYYGJ-UHFFFAOYSA-N
XLogP1.38
TPSA120.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid
CID 175280730
ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate
CID 71252994
8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid
CID 153294077
ethyl 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylate
CID 45097237
(E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid
CID 54591031
4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid
CID 175901710
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrobromide
CID 172706015
calcium;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;hydrochloride
CID 173372582
[1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid
CID 69434839
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
CID 67437784
decanedioic acid;2,3,4,5-tetramethylpyridine
CID 174884697
hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 18698996

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[3-(dimethylamino)-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propoxy]-5-oxopentanoic acid (CID 71361112) is 5-[3-(dimethylamino)-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(dimethylamino)-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(dimethylamino)-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propoxy]-5-oxopentanoic acid is Cc1ncc(C(CCN(C)C)OC(=O)CCCC(=O)O)c(CO)c1O.
What is the InChIKey of 5-[3-(dimethylamino)-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propoxy]-5-oxopentanoic acid?
The InChIKey is GZXQESNSHFYYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-11-17(24)13(10-20)12(9-18-11)14(7-8-19(2)3)25-16(23)6-4-5-15(21)22/h9,14,20,24H,4-8,10H2,1-3H3,(H,21,22).
What are the key properties of 5-[3-(dimethylamino)-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propoxy]-5-oxopentanoic acid?
5-[3-(dimethylamino)-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propoxy]-5-oxopentanoic acid has a molecular weight of 354.40 g/mol, XLogP of 1.38, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propoxy]-5-oxopentanoic acid is sourced from PubChem (CID 71361112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).